NP-MRD: Showing NP-Card for 3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid (NP0294921)

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Record Information

Version

2.0

Created at

2022-09-10 03:40:35 UTC

Updated at

2022-09-10 03:40:35 UTC

NP-MRD ID

NP0294921

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid

Description

3-{2,15-Dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,8-dien-14-yl}butanoic acid belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid. 3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid is found in Deltocyathus magnificus. Based on a literature review very few articles have been published on 3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-6,8-dien-14-yl}butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102205402D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 58 61  0  0  0  0  0  0  0  0999 V2000
    4.8654   -1.1781   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660   -0.6181   -0.8436 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8117    0.6458   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    1.6184   -0.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9340    1.4709    0.4282 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8837    2.8707   -1.3162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6492   -0.4314    0.3625 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5609   -1.8179    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232   -2.0736    1.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -1.2286    0.3443 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9621   -0.8252    0.7789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7199   -2.0891    0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -2.0417    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.7928    0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9764   -0.6050    0.6551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6508    0.6619    0.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8818    0.6548    0.2042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8158    1.8665    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3608    1.5619    0.4749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    0.3154   -0.2799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5009    0.3693   -1.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235    0.0166   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6913    1.2286   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    0.9018   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747    0.0346    0.3320 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0313    0.7965    1.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029   -0.8682   -1.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -0.8209    0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8231   -2.2979   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.3765   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077    1.1511   -2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.3580   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    3.0962   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.1800    1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9131   -2.6176    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.8630    1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292   -3.1452    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8180   -1.8939    2.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4685   -1.6819   -0.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9128   -0.2334    1.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1924   -2.9840    1.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5892   -2.9595    0.8529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5409   -1.3976    1.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8125    2.1551   -0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1589    2.6834    0.7597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.3039    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7738    2.4496    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8866   -0.3699   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824    1.3515   -2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5339    0.0356   -1.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3848   -0.6386   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    2.0837    0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0356    1.6033   -1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8807    0.4783   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.8768   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0015    0.1308    2.5126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.4329    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889    1.4656    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  4  5  2  0
  2  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  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  1
 25  7  1  0
 25 10  1  0
 22 11  1  0
 20 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  6
  3 31  1  0
  3 32  1  0
  6 33  1  0
  7 34  1  1
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  6
 11 40  1  1
 12 41  1  0
 13 42  1  0
 15 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 19 47  1  0
 21 48  1  0
 21 49  1  0
 21 50  1  0
 22 51  1  6
 23 52  1  0
 23 53  1  0
 24 54  1  0
 24 55  1  0
 26 56  1  0
 26 57  1  0
 26 58  1  0
M  END


  Mrv1652309102205402D          

 26 29  0  0  0  0            999 V2000
    2.8728   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -3.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383   -3.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4211   -3.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -4.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  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  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 25  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0294921

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h4-5,13-14,17-20H,6-12H2,1-3H3,(H,25,26)

> <INCHI_KEY>
LUSBNLHJBDRRCH-UHFFFAOYSA-N

> <FORMULA>
C23H32O3

> <MOLECULAR_WEIGHT>
356.506

> <EXACT_MASS>
356.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97962846857256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}butanoic acid

> <JCHEM_LOGP>
4.3772464656666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.93862862085323

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.647357784139068

> <JCHEM_PKA_STRONGEST_BASIC>
-4.7738289358959385

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
103.99549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       5.363  -7.289   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.257  -5.652   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.312  -6.868   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.786  -6.657   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.892  -8.295   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   25                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   25                                                  
CONECT   11   10   12   22                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   14   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   11   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24    7   10   26                                             
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   58    0
END

View in JSmol

Synonyms

Value	Source
3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-6,8-dien-14-yl}butanoate	Generator

Chemical Formula

C₂₃H₃₂O₃

Average Mass

356.5060 Da

Monoisotopic Mass

356.23514 Da

IUPAC Name

3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}butanoic acid

Traditional Name

3-{2,15-dimethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-6,8-dien-14-yl}butanoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(O)=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C23H32O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h4-5,13-14,17-20H,6-12H2,1-3H3,(H,25,26)

InChI Key

LUSBNLHJBDRRCH-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Deltocyathus magnificus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bile acids, alcohols and derivatives. These are organic compounds containing an alcohol or acid derivative of cholic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Bile acids, alcohols and derivatives

Alternative Parents

Substituents

Bile acid, alcohol, or derivatives
Steroid acid
3-oxosteroid
Oxosteroid
Cyclohexenone
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
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	4.38	ChemAxon
pKa (Strongest Acidic)	4.65	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104 m³·mol⁻¹	ChemAxon
Polarizability	40.98 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

162847902

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid (NP0294921)

MOL for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

3D MOL for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

3D SDF for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

3D-SDF for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

PDB for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

3D PDB for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

SMILES for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

INCHI for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

Structure for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)

3D Structure for NP0294921 (3-{9a,11a-dimethyl-7-oxo-1h,2h,3h,3ah,3bh,8h,9h,9bh,10h,11h-cyclopenta[a]phenanthren-1-yl}butanoic acid)