MiMeDB: Showing metabocard for Anthcolorin C (MMDBc0011768)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 03:30:57 UTC

Update Date

2022-08-31 06:33:32 UTC

Metabolite ID

MMDBc0011768

Metabolite Identification

Common Name

Anthcolorin C

Description

1-(1,1-Dimethylallyl)-3alpha-[[(4aalpha,10aalpha)-3alpha-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8alpha-yl]methyl]-1H-indole-2(3H)-one belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings. Based on a literature review very few articles have been published on 1-(1,1-Dimethylallyl)-3alpha-[[(4aalpha,10aalpha)-3alpha-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8alpha-yl]methyl]-1H-indole-2(3H)-one.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152105302D          

 42 46  0  0  1  0            999 V2000
    7.1231    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2019    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8150    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3580    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5295    3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 21  2  2  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  1  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 20  1  6  0  0  0
 24 23  1  0  0  0  0
 25 13  2  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30  9  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 27 31  1  1  0  0  0
 32  7  1  6  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  6  0  0  0
 33 19  1  0  0  0  0
 33 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 25  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 29  2  0  0  0  0
 36 31  1  0  0  0  0
 37 27  1  0  0  0  0
 37 28  1  0  0  0  0
 22 38  1  6  0  0  0
 24 39  1  1  0  0  0
 26 40  1  1  0  0  0
 27 41  1  6  0  0  0
 28 42  1  1  0  0  0
M  END


  Mrv1652305152105302D          

 42 46  0  0  1  0            999 V2000
    7.1231    4.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9476    4.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369    3.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    4.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    4.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6435    4.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2019    3.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8150    3.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4125    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3580    2.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    3.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5295    3.2577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9100    1.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9868    1.6726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.9355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  2  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 16  1  0  0  0  0
 21  2  2  0  0  0  0
 22 14  1  0  0  0  0
 22 20  1  1  0  0  0
 22 21  1  0  0  0  0
 23 12  2  0  0  0  0
 24 20  1  6  0  0  0
 24 23  1  0  0  0  0
 25 13  2  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 24  1  0  0  0  0
 30  3  1  0  0  0  0
 30  4  1  0  0  0  0
 30  9  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 27 31  1  1  0  0  0
 32  7  1  6  0  0  0
 32 18  1  0  0  0  0
 32 21  1  0  0  0  0
 32 26  1  0  0  0  0
 33  8  1  6  0  0  0
 33 19  1  0  0  0  0
 33 26  1  0  0  0  0
 33 28  1  0  0  0  0
 34 25  1  0  0  0  0
 34 29  1  0  0  0  0
 34 30  1  0  0  0  0
 35 29  2  0  0  0  0
 36 31  1  0  0  0  0
 37 27  1  0  0  0  0
 37 28  1  0  0  0  0
 22 38  1  6  0  0  0
 24 39  1  1  0  0  0
 26 40  1  1  0  0  0
 27 41  1  6  0  0  0
 28 42  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0011768

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]1(C[C@]2([H])CC[C@]3([H])[C@](C)(CC[C@]4([H])O[C@]([H])(CC[C@@]34C)C(C)(C)O)C2=C)C(=O)N(C2=CC=CC=C12)C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27+,28-,32+,33-/m0/s1

> <INCHI_KEY>
QWTTYYHQARGNPV-QOTDWUPPSA-N

> <FORMULA>
C33H47NO3

> <MOLECULAR_WEIGHT>
505.743

> <EXACT_MASS>
505.355594377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
60.465028708542974

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.229744780333335

> <ALOGPS_LOGS>
-6.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.329162601523883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.170490077893474

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7300172651795673

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
149.7239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      13.296   8.865   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.160   0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.355   5.301   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.102   8.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.620   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.080   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.620   0.413   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.135   7.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.059   7.803   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.203   8.833   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.379   6.296   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.668   8.357   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.390   4.414   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.850   4.414   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.770   4.414   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.540   0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.080   0.413   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.770   4.414   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.700   3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.390   1.746   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.160   3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.844   5.821   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.470   4.414   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.988   6.851   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.080   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.540   3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.770   1.746   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.002   4.575   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.729   6.707   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.080   3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.850   1.746   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.540   3.080   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      10.322   6.081   0.000  0.00  0.00           N+0
HETATM   35  O   UNK     0      11.032   3.430   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.080   4.620   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -0.770   1.746   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0       6.930   1.746   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0       9.309   3.122   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.310   1.746   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.310   1.746   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.000   3.080   0.000  0.00  0.00           H+0
CONECT    1    9                                                            
CONECT    2   21                                                            
CONECT    3   30                                                            
CONECT    4   30                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9    1   30                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12   10   23                                                       
CONECT   13   11   25                                                       
CONECT   14   15   22                                                       
CONECT   15   14   26                                                       
CONECT   16   19   27                                                       
CONECT   17   18   28                                                       
CONECT   18   17   32                                                       
CONECT   19   16   33                                                       
CONECT   20   22   24                                                       
CONECT   21    2   22   32                                                  
CONECT   22   14   20   21   38                                             
CONECT   23   12   24   25                                                  
CONECT   24   20   23   29   39                                             
CONECT   25   13   23   34                                                  
CONECT   26   15   32   33   40                                             
CONECT   27   16   31   37   41                                             
CONECT   28   17   33   37   42                                             
CONECT   29   24   34   35                                                  
CONECT   30    3    4    9   34                                             
CONECT   31    5    6   27   36                                             
CONECT   32    7   18   21   26                                             
CONECT   33    8   19   26   28                                             
CONECT   34   25   29   30                                                  
CONECT   35   29                                                            
CONECT   36   31                                                            
CONECT   37   27   28                                                       
CONECT   38   22                                                            
CONECT   39   24                                                            
CONECT   40   26                                                            
CONECT   41   27                                                            
CONECT   42   28                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

Synonyms

Value	Source
1-(1,1-Dimethylallyl)-3a-[[(4aalpha,10aalpha)-3a-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8a-yl]methyl]-1H-indole-2(3H)-one	Generator
1-(1,1-Dimethylallyl)-3α-[[(4aalpha,10aalpha)-3α-(1-hydroxy-1-methylethyl)dodecahydro-6abeta,10bbeta-dimethyl-7-methylene-1H-naphtho[2,1-b]pyran-8α-yl]methyl]-1H-indole-2(3H)-one	Generator

Molecular Formula

C₃₃H₄₇NO₃

Average Mass

505.743

Monoisotopic Mass

505.355594377

IUPAC Name

(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-dodecahydro-1H-naphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one

Traditional Name

(3R)-3-{[(3R,4aS,6aS,8S,10aR,10bS)-3-(2-hydroxypropan-2-yl)-6a,10b-dimethyl-7-methylidene-decahydronaphtho[2,1-b]pyran-8-yl]methyl}-1-(2-methylbut-3-en-2-yl)-3H-indol-2-one

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@]2([H])CC[C@]3([H])[C@](C)(CC[C@]4([H])O[C@]([H])(CC[C@@]34C)C(C)(C)O)C2=C)C(=O)N(C2=CC=CC=C12)C(C)(C)C=C

InChI Identifier

InChI=1S/C33H47NO3/c1-9-30(3,4)34-25-13-11-10-12-23(25)24(29(34)35)20-22-14-15-26-32(7,21(22)2)18-17-28-33(26,8)19-16-27(37-28)31(5,6)36/h9-13,22,24,26-28,36H,1-2,14-20H2,3-8H3/t22-,24+,26+,27+,28-,32+,33-/m0/s1

InChI Key

QWTTYYHQARGNPV-QOTDWUPPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyrans. Naphthopyrans are compounds containing a pyran ring fused to a naphthalene moiety. Furan is a 6 membered-ring non-aromatic ring with five carbon and one oxygen atoms. Naphthalene is a polycyclic aromatic hydrocarbon made up of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Not Available

Direct Parent

Naphthopyrans

Alternative Parents

Substituents

Naphthopyran
Naphthalene
Indole or derivatives
Oxane
Benzenoid
Pyran
Tertiary carboxylic acid amide
Tertiary alcohol
Carboxamide group
Lactam
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.00014 g/L	ALOGPS
logP	6.46	ALOGPS
logP	6.23	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	12.17	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	149.72 m³·mol⁻¹	ChemAxon
Polarizability	60.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-09	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-09	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-20	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30770839

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71713382

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Anthcolorin C (MMDBc0011768)

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3D Structure for #<Metabolite:0x00007f46c2846240>