MiMeDB: Showing metabocard for Shearinine K (MMDBc0014739)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 05:43:04 UTC

Update Date

2022-08-31 06:38:06 UTC

Metabolite ID

MMDBc0014739

Metabolite Identification

Common Name

Shearinine K

Description

Shearinine K 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 Shearinine K.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152107432D          

 44 50  0  0  1  0            999 V2000
   10.1107    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7768    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7386    1.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3449    2.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093    1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7731    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  2  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 20  1  0  0  0  0
 30 20  2  0  0  0  0
 31 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 32  1  0  0  0  0
 34  7  1  6  0  0  0
 34 15  1  0  0  0  0
 35  8  1  1  0  0  0
 35 25  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 14  1  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 16  1  0  0  0  0
 37 30  1  0  0  0  0
 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  2  0  0  0  0
 36 40  1  1  0  0  0
 41 32  1  0  0  0  0
 37 41  1  1  0  0  0
 42 33  1  0  0  0  0
 42 37  1  0  0  0  0
 25 43  1  6  0  0  0
 32 44  1  1  0  0  0
M  END


  Mrv1652305152107432D          

 44 50  0  0  1  0            999 V2000
   10.1107    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5343    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8354   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8056   -1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0882    0.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284   -0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8994    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1406    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119   -0.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9584    1.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5271    2.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5648    1.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2004    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9770    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285    2.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0176   -1.4942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1705    1.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9883    0.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208    2.6554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7768    1.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0679    1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507    2.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    1.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168    1.5206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9078    0.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    1.6062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7386    1.8508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3449    2.1663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3093    1.0704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7731    0.6708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709    2.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    2.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    1.3303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7365    0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    2.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21  9  2  0  0  0  0
 22  3  1  0  0  0  0
 22  4  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 23 17  2  0  0  0  0
 24 12  1  0  0  0  0
 24 18  2  0  0  0  0
 24 23  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 17  1  0  0  0  0
 27 19  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 20  1  0  0  0  0
 30 20  2  0  0  0  0
 31 27  2  0  0  0  0
 32 29  1  0  0  0  0
 33  5  1  0  0  0  0
 33  6  1  0  0  0  0
 33 32  1  0  0  0  0
 34  7  1  6  0  0  0
 34 15  1  0  0  0  0
 35  8  1  1  0  0  0
 35 25  1  0  0  0  0
 35 31  1  0  0  0  0
 35 34  1  0  0  0  0
 36 14  1  0  0  0  0
 36 30  1  0  0  0  0
 36 34  1  0  0  0  0
 37 16  1  0  0  0  0
 37 30  1  0  0  0  0
 38 28  1  0  0  0  0
 38 31  1  0  0  0  0
 39 29  2  0  0  0  0
 36 40  1  1  0  0  0
 41 32  1  0  0  0  0
 37 41  1  1  0  0  0
 42 33  1  0  0  0  0
 42 37  1  0  0  0  0
 25 43  1  6  0  0  0
 32 44  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0014739

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@]12CC3=C(NC4=C3C=C(CC=C(C)C)C(CC=C(C)C)=C4)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1(O)CC2)C(C)(C)O4

> <INCHI_IDENTIFIER>
InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1

> <INCHI_KEY>
SEXKBUMMQJIMIE-TYFNKVGFSA-N

> <FORMULA>
C37H47NO4

> <MOLECULAR_WEIGHT>
569.786

> <EXACT_MASS>
569.350508997

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
68.79338568016196

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-en-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

> <ALOGPS_LOGP>
6.59

> <JCHEM_LOGP>
7.823535323999998

> <ALOGPS_LOGS>
-6.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.77793255986055

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.617493901030286

> <JCHEM_PKA_STRONGEST_BASIC>
-3.403367327098029

> <JCHEM_POLAR_SURFACE_AREA>
71.55000000000001

> <JCHEM_REFRACTIVITY>
169.76969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-en-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-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      18.873   6.223   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.664   3.675   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.493  -4.291   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      18.304  -2.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.165   1.399   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.360  -0.280   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.511   1.958   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.146   1.944   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.062   4.264   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.702  -1.744   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      16.722   2.762   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.042  -0.242   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.055   6.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.584   5.546   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.048   1.485   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.563   1.015   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.121   3.351   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.441   0.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.719   5.097   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.690   4.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.533   4.721   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.833  -2.789   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.252   2.306   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.912   0.804   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.185   4.957   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.650   2.895   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.327   3.682   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.310   1.393   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.148   4.398   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.753   3.584   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.169   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.711   2.838   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.694   1.223   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.375   2.998   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.845   3.455   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.244   4.044   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.311   1.998   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      10.776   1.252   0.000  0.00  0.00           N+0
HETATM   39  O   UNK     0       1.066   5.493   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       5.114   5.090   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       3.049   2.483   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       3.241   0.704   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0       7.715   4.500   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.187   3.056   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   22                                                            
CONECT    5   33                                                            
CONECT    6   33                                                            
CONECT    7   34                                                            
CONECT    8   35                                                            
CONECT    9   11   21                                                       
CONECT   10   12   22                                                       
CONECT   11    9   23                                                       
CONECT   12   10   24                                                       
CONECT   13   14   25                                                       
CONECT   14   13   36                                                       
CONECT   15   16   34                                                       
CONECT   16   15   37                                                       
CONECT   17   23   26                                                       
CONECT   18   24   28                                                       
CONECT   19   25   27                                                       
CONECT   20   29   30                                                       
CONECT   21    1    2    9                                                  
CONECT   22    3    4   10                                                  
CONECT   23   11   17   24                                                  
CONECT   24   12   18   23                                                  
CONECT   25   13   19   35   43                                             
CONECT   26   17   27   28                                                  
CONECT   27   19   26   31                                                  
CONECT   28   18   26   38                                                  
CONECT   29   20   32   39                                                  
CONECT   30   20   36   37                                                  
CONECT   31   27   35   38                                                  
CONECT   32   29   33   41   44                                             
CONECT   33    5    6   32   42                                             
CONECT   34    7   15   35   36                                             
CONECT   35    8   25   31   34                                             
CONECT   36   14   30   34   40                                             
CONECT   37   16   30   41   42                                             
CONECT   38   28   31                                                       
CONECT   39   29                                                            
CONECT   40   36                                                            
CONECT   41   32   37                                                       
CONECT   42   33   37                                                       
CONECT   43   25                                                            
CONECT   44   32                                                            
MASTER        0    0    0    0    0    0    0    0   44    0  100    0
END

Synonyms

Not Available

Molecular Formula

C₃₇H₄₇NO₄

Average Mass

569.786

Monoisotopic Mass

569.350508997

IUPAC Name

(1S,4R,5S,16S,19S,23R)-19-hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methylbut-2-en-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.0^{1,20}.0^{4,19}.0^{5,16}.0^{6,14}.0^{8,13}]hexacosa-6(14),8(13),9,11,20-pentaen-22-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@]12CC3=C(NC4=C3C=C(CC=C(C)C)C(CC=C(C)C)=C4)[C@]1(C)[C@@]1(C)CC[C@@]34O[C@@]([H])(C(=O)C=C3[C@]1(O)CC2)C(C)(C)O4

InChI Identifier

InChI=1S/C37H47NO4/c1-21(2)9-11-23-17-26-27-19-25-13-14-36(40)30-20-29(39)32-33(5,6)42-37(30,41-32)16-15-34(36,7)35(25,8)31(27)38-28(26)18-24(23)12-10-22(3)4/h9-10,17-18,20,25,32,38,40H,11-16,19H2,1-8H3/t25-,32-,34+,35+,36+,37-/m0/s1

InChI Key

SEXKBUMMQJIMIE-TYFNKVGFSA-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
3-alkylindole
Indole
Indole or derivatives
Dihydropyranone
Ketal
Pyran
Benzenoid
Heteroaromatic compound
Tertiary alcohol
Pyrrole
Meta-dioxolane
Cyclic alcohol
Ketone
Acetal
Oxacycle
Azacycle
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Alcohol
Organonitrogen compound
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	6.59	ALOGPS
logP	7.82	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	13.62	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.55 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.77 m³·mol⁻¹	ChemAxon
Polarizability	68.79 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

C00051944

Chemspider ID

17262459

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16104606

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 Shearinine K (MMDBc0014739)

MOL for #<Metabolite:0x00007fecfc3d60a8>

3D MOL for #<Metabolite:0x00007fecfc3d60a8>

3D SDF for #<Metabolite:0x00007fecfc3d60a8>

3D-SDF for #<Metabolite:0x00007fecfc3d60a8>

PDB for #<Metabolite:0x00007fecfc3d60a8>

3D PDB for #<Metabolite:0x00007fecfc3d60a8>

SMILES for #<Metabolite:0x00007fecfc3d60a8>

INCHI for #<Metabolite:0x00007fecfc3d60a8>

Structure for #<Metabolite:0x00007fecfc3d60a8>

3D Structure for #<Metabolite:0x00007fecfc3d60a8>