NP-MRD: Showing NP-Card for Bendigole B (NP0007906)

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Record Information

Version

2.0

Created at

2020-12-09 05:28:03 UTC

Updated at

2021-07-15 16:58:53 UTC

NP-MRD ID

NP0007906

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bendigole B

Provided By

NPAtlas

Description

Bendigole b belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group. Thus, bendigole b is considered to be a bile acid. Bendigole B is found in Gordonia and Gordonia australis. Based on a literature review very few articles have been published on Bendigole b.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106053D          

 58 61  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242106053D          

 58 61  0  0  0  0            999 V2000
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    4.3610    0.1791    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1710   -1.0581   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.6548   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.4007   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.3548   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -2.4837   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.2767    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -3.0562   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -2.7885    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.7529   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.4642    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7637   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.2114   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -2.2234    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.9685   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -0.1372   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    3.6543    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.6026    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.1379    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    0.3584    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.1995    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7946   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4398    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4770    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    2.0892    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.5698   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.3659    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.4397    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.4404    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  1  0  0  0
 25  6  1  0  0  0  0
 25  9  1  0  0  0  0
 21 10  1  0  0  0  0
 19 13  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  4 30  1  6  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  6  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  6  0  0  0
 10 40  1  1  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 14 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  6  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  1  0  0  0
 24 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007906

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]2([H])[C@@]([H])(C([H])([H])C([H])([H])C3=C([H])C(=O)C([H])=C([H])[C@]23C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@]([H])([C@@]([H])(C(=O)C([H])([H])[H])C([H])([H])[H])[C@@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3/t13-,17+,18-,19+,20+,21+,22+,23-/m1/s1

> <INCHI_KEY>
ADAGZDQSLWVWDS-OZNMWJIMSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.24955979721787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-14-[(2S)-3-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.6472045846666674

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.565011021956128

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.76545538986098

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3206886104864969

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
104.46369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-14-[(2S)-3-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    5.5499    1.0385    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.1791    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.5592    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.2501   -0.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6251   -0.1768   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -0.4552   -0.6718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968   -1.9657   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.3246   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -1.0298   -0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2066   -0.9334   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0585   -1.6829   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.5784   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.1441   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.4223   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    1.8210   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    2.3752   -1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    2.6039   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.0095    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.5987    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953   -0.0474    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.4948   -0.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6886    1.4423    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.3106   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4427    1.4360   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.0680    0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1336   -0.4274    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.4254    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.7568    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    1.6430    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    1.3378   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.0581   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.6548   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.4007   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.3548   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -2.4837   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.2767    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -3.0562   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -2.7885    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.7529   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.4642    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7637   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.2114   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -2.2234    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.9685   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -0.1372   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    3.6543    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.6026    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.1379    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    0.3584    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.1995    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7946   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4398    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4770    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    2.0892    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.5698   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.3659    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.4397    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.4404    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25  6  1  0
 25  9  1  0
 21 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       5.550   1.038   0.963  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.361   0.179   0.748  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.037  -0.559   1.638  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.632   0.250  -0.513  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.625  -0.177  -1.612  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.376  -0.455  -0.672  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.397  -1.966  -0.483  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.897  -2.325  -0.434  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.191  -1.030  -0.610  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.207  -0.933  -0.132  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.059  -1.683  -1.139  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.546  -1.578  -0.800  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.905  -0.144  -0.584  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.918   0.422  -1.186  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.257   1.821  -0.973  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.234   2.375  -1.550  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.439   2.604  -0.063  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.426   2.010   0.534  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.048   0.599   0.357  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.095  -0.047   1.751  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.651   0.495  -0.144  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.689   1.442   0.505  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.666   1.311  -0.151  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.443   1.436  -1.540  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.169  -0.068   0.094  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.134  -0.427   1.534  0.00  0.00           C+0
HETATM   27  H   UNK     0       6.468   0.425   0.987  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.695   1.757   0.104  0.00  0.00           H+0
HETATM   29  H   UNK     0       5.479   1.643   1.887  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.427   1.338  -0.811  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.171  -1.058  -1.217  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.334   0.655  -1.800  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.078  -0.401  -2.548  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.058  -0.355  -1.775  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.880  -2.484  -1.341  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.914  -2.277   0.428  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.684  -3.056  -1.254  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.611  -2.789   0.509  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.202  -0.753  -1.700  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.388  -1.464   0.835  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.821  -2.764  -1.136  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.887  -1.211  -2.118  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.747  -2.223   0.050  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.081  -1.968  -1.702  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.564  -0.137  -1.886  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.663   3.654   0.117  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.826   2.603   1.204  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.199  -1.138   1.660  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.972   0.358   2.300  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.195   0.200   2.328  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.683   0.795  -1.235  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.677   1.440   1.590  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.046   2.477   0.216  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.370   2.089   0.205  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.306   1.570  -1.964  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.548   0.366   2.219  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.480  -1.440   1.758  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.040  -0.440   1.835  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6   30                                             
CONECT    5    4   31   32   33                                             
CONECT    6    4    7   25   34                                             
CONECT    7    6    8   35   36                                             
CONECT    8    7    9   37   38                                             
CONECT    9    8   10   25   39                                             
CONECT   10    9   11   21   40                                             
CONECT   11   10   12   41   42                                             
CONECT   12   11   13   43   44                                             
CONECT   13   12   14   19                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   46                                                  
CONECT   18   17   19   47                                                  
CONECT   19   18   20   21   13                                             
CONECT   20   19   48   49   50                                             
CONECT   21   19   22   10   51                                             
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   25   54                                             
CONECT   24   23   55                                                       
CONECT   25   23   26    6    9                                             
CONECT   26   25   56   57   58                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38    8                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   11                                                            
CONECT   43   12                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  122    0
END

RDKit          3D

58 61  0  0  0  0  0  0  0  0999 V2000
    5.5499    1.0385    0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3610    0.1791    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -0.5592    1.6383 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.2501   -0.5129 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6251   -0.1768   -1.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3756   -0.4552   -0.6718 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3968   -1.9657   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8967   -2.3246   -0.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -1.0298   -0.6102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2066   -0.9334   -0.1319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0585   -1.6829   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.5784   -0.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9046   -0.1441   -0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9182    0.4223   -1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2567    1.8210   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2339    2.3752   -1.5500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394    2.6039   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4256    2.0095    0.5337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0476    0.5987    0.3574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0953   -0.0474    1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    0.4948   -0.1444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6886    1.4423    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    1.3106   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4427    1.4360   -1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1694   -0.0680    0.0935 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1336   -0.4274    1.5340 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677    0.4254    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.7568    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4793    1.6430    1.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    1.3378   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -1.0581   -1.2174 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344    0.6548   -1.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0783   -0.4007   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575   -0.3548   -1.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797   -2.4837   -1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140   -2.2767    0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6835   -3.0562   -1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -2.7885    0.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019   -0.7529   -1.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3879   -1.4642    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214   -2.7637   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -1.2114   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7472   -2.2234    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807   -1.9685   -1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5639   -0.1372   -1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6631    3.6543    0.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262    2.6026    1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -1.1379    1.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723    0.3584    2.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1953    0.1995    2.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6829    0.7946   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    1.4398    1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0459    2.4770    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703    2.0892    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3059    1.5698   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5480    0.3659    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -1.4397    1.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0402   -0.4404    1.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  1
 25  6  1  0
 25  9  1  0
 21 10  1  0
 19 13  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  6
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  6
  7 35  1  0
  7 36  1  0
  8 37  1  0
  8 38  1  0
  9 39  1  6
 10 40  1  1
 11 41  1  0
 11 42  1  0
 12 43  1  0
 12 44  1  0
 14 45  1  0
 17 46  1  0
 18 47  1  0
 20 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
 22 52  1  0
 22 53  1  0
 23 54  1  1
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

(1S,2R,10R,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-14-[(2S)-3-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

Traditional Name

(1S,2R,10R,11S,14R,15S,16S)-16-hydroxy-2,15-dimethyl-14-[(2S)-3-oxobutan-2-yl]tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-dien-5-one

CAS Registry Number

Not Available

SMILES

C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@H](O)[C@]12C)C(C)=O

InChI Identifier

InChI=1S/C23H32O3/c1-13(14(2)24)18-7-8-19-17-6-5-15-11-16(25)9-10-22(15,3)20(17)12-21(26)23(18,19)4/h9-11,13,17-21,26H,5-8,12H2,1-4H3/t13-,17+,18-,19+,20+,21+,22+,23-/m1/s1

InChI Key

ADAGZDQSLWVWDS-OZNMWJIMSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gordonia	NPAtlas	18667783
Gordonia australis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monohydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or any of their derivatives bearing a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Monohydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Monohydroxy bile acid, alcohol, or derivatives
22-oxosteroid
21-oxosteroid
3-oxo-delta-1,4-steroid
3-oxosteroid
12-hydroxysteroid
Hydroxysteroid
Oxosteroid
Delta-1,4-steroid
Cyclic alcohol
Ketone
Secondary alcohol
Cyclic ketone
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Alcohol
Organic oxide
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.31	ALOGPS
logP	3.65	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	18.77	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	104.46 m³·mol⁻¹	ChemAxon
Polarizability	41.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA015387

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441352

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24938793

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Bendigole B (NP0007906)

MOL for NP0007906 (Bendigole B)

3D MOL for NP0007906 (Bendigole B)

3D SDF for NP0007906 (Bendigole B)

3D-SDF for NP0007906 (Bendigole B)

PDB for NP0007906 (Bendigole B)

3D PDB for NP0007906 (Bendigole B)

SMILES for NP0007906 (Bendigole B)

INCHI for NP0007906 (Bendigole B)

Structure for NP0007906 (Bendigole B)

3D Structure for NP0007906 (Bendigole B)