MiMeDB: Showing metabocard for Pyrrospirone I (MMDBc0022993)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 13:02:12 UTC

Update Date

2022-08-31 06:48:12 UTC

Metabolite ID

MMDBc0022993

Metabolite Identification

Common Name

Pyrrospirone I

Description

Pyrrospirone I belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group. Based on a literature review very few articles have been published on Pyrrospirone I.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152115022D          

 44 50  0  0  1  0            999 V2000
    8.0323    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    0.6303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0980    2.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.7458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2724    0.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2991    1.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0465    1.6334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7003    2.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6356    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0780    1.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3849    0.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8316   -0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1491   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    2.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    1.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    2.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    3.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 17  1  1  1  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  1  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  2  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29  4  1  1  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 30  5  1  6  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  1  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  2  0  0  0  0
 33 32  1  0  0  0  0
 34 27  2  0  0  0  0
 35 28  1  0  0  0  0
 32 36  1  1  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
 17 38  1  6  0  0  0
 18 39  1  6  0  0  0
 22 40  1  6  0  0  0
 23 41  1  1  0  0  0
 24 42  1  1  0  0  0
 25 43  1  6  0  0  0
 26 44  1  1  0  0  0
M  END


  Mrv1652305152115022D          

 44 50  0  0  1  0            999 V2000
    8.0323    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3378   -0.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0577   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7785    0.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035    0.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2570    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8493    1.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1488    1.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    0.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4866    1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6758    1.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6557    0.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0006    0.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659   -0.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3807    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4546    0.6303    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0980    2.0140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8562    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5801    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3777    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    1.7458    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2724    0.9713    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2991    1.8082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0465    1.6334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7003    2.2979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6356    1.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.6386    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0780    1.0134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3849    0.4744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8316   -0.4011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1491   -0.9094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7091   -0.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1175   -1.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    2.4704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0929    1.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2998    2.2226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    1.0167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7872    2.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731    3.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  2  0  0  0  0
 17  1  1  1  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  1  0  0  0
 18 12  1  0  0  0  0
 19  3  1  0  0  0  0
 19 14  2  0  0  0  0
 20  6  2  0  0  0  0
 20  7  1  0  0  0  0
 20 15  1  0  0  0  0
 21  8  2  0  0  0  0
 21  9  1  0  0  0  0
 23 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24 18  1  0  0  0  0
 25 22  1  0  0  0  0
 26 22  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 29  4  1  1  0  0  0
 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 29 25  1  0  0  0  0
 30  5  1  6  0  0  0
 30 13  1  0  0  0  0
 30 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 11  1  0  0  0  0
 31 16  1  1  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 32 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 28  2  0  0  0  0
 33 32  1  0  0  0  0
 34 27  2  0  0  0  0
 35 28  1  0  0  0  0
 32 36  1  1  0  0  0
 37 21  1  0  0  0  0
 37 26  1  0  0  0  0
 17 38  1  6  0  0  0
 18 39  1  6  0  0  0
 22 40  1  6  0  0  0
 23 41  1  1  0  0  0
 24 42  1  1  0  0  0
 25 43  1  6  0  0  0
 26 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0022993

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12OC3=CC=C(C[C@@]4(O)C[C@]5(C=C[C@@]6(C)C=C(C)[C@]([H])([C@@]1([H])[C@@]6([H])C5=O)[C@]1(C)C[C@]([H])(C)C[C@]([H])(C)[C@@]21[H])C(O)=N4)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C32H39NO4/c1-17-12-18(2)24-26-22-23(30(24,5)13-17)19(3)14-29(4)10-11-31(27(34)25(22)29)16-32(36,33-28(31)35)15-20-6-8-21(37-26)9-7-20/h6-11,14,17-18,22-26,36H,12-13,15-16H2,1-5H3,(H,33,35)/t17-,18+,22+,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1

> <INCHI_KEY>
SELHCSAKGVTRBZ-ZOUKQTFFSA-N

> <FORMULA>
C32H39NO4

> <MOLECULAR_WEIGHT>
501.667

> <EXACT_MASS>
501.28790874

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.01071565852679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-one

> <ALOGPS_LOGP>
4.64

> <JCHEM_LOGP>
5.600999062666665

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.752620312437163

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.909438298977079

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5456389040510979

> <JCHEM_POLAR_SURFACE_AREA>
79.12

> <JCHEM_REFRACTIVITY>
144.4709

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-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      14.994   0.077   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.663   5.243   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.964  -0.972   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.708  -0.036   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.787   0.457   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.073   1.028   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.413   1.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.785   2.462   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.211   2.882   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.312   1.678   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.508   2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.328   2.660   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.424   0.792   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.468   0.046   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.630  -0.631   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.044   0.600   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.915   1.176   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.250   3.759   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.065   0.278   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.149   0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.772   3.597   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.229   3.259   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.842   1.813   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.758   3.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.553   3.049   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.641   4.289   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.653   2.229   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.244  -0.909   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.637   1.192   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.346   1.892   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.185   0.886   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.886  -0.749   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.612  -1.698   0.000  0.00  0.00           N+0
HETATM   34  O   UNK     0      10.126   2.680   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.924  -1.701   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      11.419  -2.193   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      12.359   4.611   0.000  0.00  0.00           O+0
HETATM   38  H   UNK     0      15.107   2.152   0.000  0.00  0.00           H+0
HETATM   39  H   UNK     0      11.760   4.149   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.661   4.690   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       8.413   1.238   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      12.193   1.898   0.000  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.069   4.511   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      10.030   5.703   0.000  0.00  0.00           H+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   19                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6    8   20                                                       
CONECT    7    9   20                                                       
CONECT    8    6   21                                                       
CONECT    9    7   21                                                       
CONECT   10   11   29                                                       
CONECT   11   10   31                                                       
CONECT   12   17   18                                                       
CONECT   13   17   30                                                       
CONECT   14   19   29                                                       
CONECT   15   20   32                                                       
CONECT   16   31   32                                                       
CONECT   17    1   12   13   38                                             
CONECT   18    2   12   24   39                                             
CONECT   19    3   14   23                                                  
CONECT   20    6    7   15                                                  
CONECT   21    8    9   37                                                  
CONECT   22   23   25   26   40                                             
CONECT   23   19   22   30   41                                             
CONECT   24   18   26   30   42                                             
CONECT   25   22   27   29   43                                             
CONECT   26   22   24   37   44                                             
CONECT   27   25   31   34                                                  
CONECT   28   31   33   35                                                  
CONECT   29    4   10   14   25                                             
CONECT   30    5   13   23   24                                             
CONECT   31   11   16   27   28                                             
CONECT   32   15   16   33   36                                             
CONECT   33   28   32                                                       
CONECT   34   27                                                            
CONECT   35   28                                                            
CONECT   36   32                                                            
CONECT   37   21   26                                                       
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   22                                                            
CONECT   41   23                                                            
CONECT   42   24                                                            
CONECT   43   25                                                            
CONECT   44   26                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₃₂H₃₉NO₄

Average Mass

501.667

Monoisotopic Mass

501.28790874

IUPAC Name

(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-one

Traditional Name

(1S,4S,7S,8S,10R,12S,13R,14S,21R,25R,26S)-21,23-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.2^{16,19}.1^{1,21}.0^{4,25}.0^{7,26}.0^{8,13}]nonacosa-2,5,16,18,22,28-hexaen-24-one

CAS Registry Number

Not Available

SMILES

[H][C@]12OC3=CC=C(C[C@@]4(O)C[C@]5(C=C[C@@]6(C)C=C(C)[C@]([H])([C@@]1([H])[C@@]6([H])C5=O)[C@]1(C)C[C@]([H])(C)C[C@]([H])(C)[C@@]21[H])C(O)=N4)C=C3

InChI Identifier

InChI=1S/C32H39NO4/c1-17-12-18(2)24-26-22-23(30(24,5)13-17)19(3)14-29(4)10-11-31(27(34)25(22)29)16-32(36,33-28(31)35)15-20-6-8-21(37-26)9-7-20/h6-11,14,17-18,22-26,36H,12-13,15-16H2,1-5H3,(H,33,35)/t17-,18+,22+,23-,24+,25+,26+,29+,30+,31+,32-/m1/s1

InChI Key

SELHCSAKGVTRBZ-ZOUKQTFFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl aryl ethers. These are organic compounds containing the alkyl aryl ether functional group with the generic formula R-O-R' , where R is an alkyl group and R' is an aryl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Alkyl aryl ethers

Alternative Parents

Substituents

Cyclohexenone
Alkyl aryl ether
Benzenoid
Cyclic carboximidic acid
Pyrroline
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Alkanolamine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Carbonyl group
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	0.00079 g/L	ALOGPS
logP	4.64	ALOGPS
logP	5.6	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	3.91	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.12 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	144.47 m³·mol⁻¹	ChemAxon
Polarizability	56.01 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

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

64835253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590340

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 Pyrrospirone I (MMDBc0022993)

MOL for #<Metabolite:0x00007f46d001ae78>

3D MOL for #<Metabolite:0x00007f46d001ae78>

3D SDF for #<Metabolite:0x00007f46d001ae78>

3D-SDF for #<Metabolite:0x00007f46d001ae78>

PDB for #<Metabolite:0x00007f46d001ae78>

3D PDB for #<Metabolite:0x00007f46d001ae78>

SMILES for #<Metabolite:0x00007f46d001ae78>

INCHI for #<Metabolite:0x00007f46d001ae78>

Structure for #<Metabolite:0x00007f46d001ae78>

3D Structure for #<Metabolite:0x00007f46d001ae78>