NP-MRD: Showing NP-Card for (4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid (NP0208807)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-05 05:57:47 UTC

Updated at

2022-09-05 05:57:47 UTC

NP-MRD ID

NP0208807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid

Description

2-(4B,7,7,10a-tetramethyl-3-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl)acetic acid belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. (4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid is found in Petrosaspongia nigra. Based on a literature review very few articles have been published on 2-(4b,7,7,10a-tetramethyl-3-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl)acetic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207572D          

 27 30  0  0  0  0            999 V2000
    0.4509   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -5.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  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
 12 14  1  0  0  0  0
 14 15  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END

     RDKit          3D

 63 66  0  0  0  0  0  0  0  0999 V2000
   -4.5330    1.4968   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7453    0.2393   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -0.3302   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -0.7940    0.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.6868    2.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2334    0.1658    2.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    0.7263    0.9194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7556    2.2564    1.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.4182   -0.3732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7101   -0.8146   -1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -0.8095   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3313   -0.7578    0.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0455   -2.0159    0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -0.7439    0.2552 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4566   -2.1055    0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9176   -2.0090   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -3.0787   -0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -0.7497   -0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724   -0.6331   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4679    0.7621   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    1.1112   -2.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    1.6829    0.1662 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8548    0.2943   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    0.2265   -0.7689 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8701    1.5664   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505    1.6674    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1083    0.5142    0.8367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4932    1.4510   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251    2.4006   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9189    1.5869    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7261    0.2940   -2.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -0.1858   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9892   -1.4015   -1.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -1.7968    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2122   -0.7861    0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -0.4486    2.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1206   -1.7304    2.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.9428    2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3887   -0.3633    2.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    2.5632    1.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7858    2.4581    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032    2.8134    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834    1.2646   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693   -0.8311   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -1.7503   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797   -1.7117   -1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    0.0600   -1.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685   -2.1759    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -2.2178    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2228   -2.8735    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.3377    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -2.7146   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387   -2.6602    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.8292    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4858   -1.3740   -1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.2711    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    1.2431   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0917   -0.0557   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394    2.2706   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    1.9390    0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1548    1.8732   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.6480    0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.5655    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  1
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 18 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  9  2  1  0
 27 12  1  0
 27  7  1  0
 24 14  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  0
  6 39  1  0
  8 40  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  6
 10 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 13 50  1  0
 14 51  1  1
 15 52  1  0
 15 53  1  0
 19 54  1  0
 19 55  1  0
 22 56  1  0
 23 57  1  0
 24 58  1  6
 25 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  1
M  END


  Mrv1652309052207572D          

 27 30  0  0  0  0            999 V2000
    0.4509   -2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1589   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4531   -1.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9690   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -2.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -2.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -3.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9395   -2.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7497   -2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2897   -2.0527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   -3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298   -3.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0999   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9100   -4.5473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5598   -5.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796   -4.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -3.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -4.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -3.6118    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  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
 12 14  1  0  0  0  0
 14 15  1  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 27  1  0  0  0  0
  7 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208807

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCCC2(C)C1CCC1(C)C3CC(=O)C(CC(O)=O)=CC3CCC21

> <INCHI_IDENTIFIER>
InChI=1S/C24H36O3/c1-22(2)9-5-10-24(4)19(22)8-11-23(3)17-14-18(25)16(13-21(26)27)12-15(17)6-7-20(23)24/h12,15,17,19-20H,5-11,13-14H2,1-4H3,(H,26,27)

> <INCHI_KEY>
PRNTZJVEEUQNTM-UHFFFAOYSA-N

> <FORMULA>
C24H36O3

> <MOLECULAR_WEIGHT>
372.549

> <EXACT_MASS>
372.266445019

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.049078438443736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4b,7,7,10a-tetramethyl-3-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl)acetic acid

> <JCHEM_LOGP>
5.191404459999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288322852456278

> <JCHEM_PKA_STRONGEST_BASIC>
-5.605906717900671

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
107.42909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       0.842  -3.914   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.163  -4.705   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.712  -3.266   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.155  -5.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.659  -7.324   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.171  -7.615   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.180  -6.451   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.684  -7.906   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.676  -4.996   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.684  -3.832   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.196  -4.123   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.700  -5.578   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.708  -4.414   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.212  -5.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.220  -4.705   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.733  -4.996   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      11.741  -3.832   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.237  -6.451   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.749  -6.742   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.253  -8.197   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.765  -8.488   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      12.245  -9.361   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      10.229  -7.615   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.716  -7.324   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.708  -8.488   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.196  -8.197   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.692  -6.742   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   27                                             
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   27                                             
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   18   24                                                       
CONECT   24   23   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   12    7                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   60    0
END

View in JSmol

Synonyms

Value	Source
2-(4b,7,7,10a-Tetramethyl-3-oxo-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11,12,12a-hexadecahydrochrysen-2-yl)acetate	Generator

Chemical Formula

C₂₄H₃₆O₃

Average Mass

372.5490 Da

Monoisotopic Mass

372.26645 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1(C)CCCC2(C)C1CCC1(C)C3CC(=O)C(CC(O)=O)=CC3CCC21

InChI Identifier

InChI=1S/C24H36O3/c1-22(2)9-5-10-24(4)19(22)8-11-23(3)17-14-18(25)16(13-21(26)27)12-15(17)6-7-20(23)24/h12,15,17,19-20H,5-11,13-14H2,1-4H3,(H,26,27)

InChI Key

PRNTZJVEEUQNTM-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
Petrosaspongia nigra	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Hydrocarbon derivative
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

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

73807716

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid (NP0208807)

MOL for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

3D MOL for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

3D SDF for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

3D-SDF for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

PDB for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

3D PDB for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

SMILES for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

INCHI for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

Structure for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)

3D Structure for NP0208807 ((4b,7,7,10a-tetramethyl-3-oxo-4,4a,5,6,6a,8,9,10,10b,11,12,12a-dodecahydrochrysen-2-yl)acetic acid)