NP-MRD: Showing NP-Card for (4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid (NP0321985)

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Record Information

Version

2.0

Created at

2022-09-12 00:29:16 UTC

Updated at

2022-09-12 00:29:16 UTC

NP-MRD ID

NP0321985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid

Description

(4AR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid is found in Lantana camara. Based on a literature review very few articles have been published on (4aR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309122202292D          

 40 44  0  0  1  0            999 V2000
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 12  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END


  Mrv1652309122202292D          

 40 44  0  0  1  0            999 V2000
    2.3645    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    3.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8522    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    1.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6882    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  1  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
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 28  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 12  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 30 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0321985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)[C@@H]2CC(C)(C)CC[C@]12C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-34(9)22(23-19-30(3,4)16-17-35(23,27)29(38)39)10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-33(25,34)8/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27-,32-,33+,34+,35+/m0/s1

> <INCHI_KEY>
KMTIBOWLDRIQQB-CNSAQUKRSA-N

> <FORMULA>
C35H52O5

> <MOLECULAR_WEIGHT>
552.796

> <EXACT_MASS>
552.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
64.54123045248954

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
7.988298088999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.958292577745564

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.568392104170606

> <JCHEM_PKA_STRONGEST_BASIC>
-6.724408317920893

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
158.07240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(4aR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       4.414   8.772   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.184   7.438   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.724   7.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.076   3.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.885   3.635   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.173   4.969   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    9   37                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12   28                                             
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17   18   25                                             
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22   16   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   15   10   29                                             
CONECT   29   28                                                            
CONECT   30   12   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36    8   30   38                                             
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   88    0
END

View in JSmol

Synonyms

Value	Source
(4AR,5S,6as,6BR,8ar,12ar,12BR,14BS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₃₅H₅₂O₅

Average Mass

552.7960 Da

Monoisotopic Mass

552.38147 Da

IUPAC Name

(4aR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

(4aR,5S,6aS,6bR,8aR,12aR,12bR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1H-picene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)=CC(=O)O[C@H]1C[C@]2(C)C(=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]23C)[C@@H]2CC(C)(C)CC[C@]12C(O)=O

InChI Identifier

InChI=1S/C35H52O5/c1-21(2)18-28(37)40-27-20-34(9)22(23-19-30(3,4)16-17-35(23,27)29(38)39)10-11-25-32(7)14-13-26(36)31(5,6)24(32)12-15-33(25,34)8/h10,18,23-25,27H,11-17,19-20H2,1-9H3,(H,38,39)/t23-,24-,25+,27-,32-,33+,34+,35+/m0/s1

InChI Key

KMTIBOWLDRIQQB-CNSAQUKRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lantana camara	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
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	7.99	ChemAxon
pKa (Strongest Acidic)	4.57	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	64.54 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

163008013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid (NP0321985)

MOL for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

3D MOL for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

3D SDF for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

3D-SDF for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

PDB for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

3D PDB for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

SMILES for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

INCHI for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

Structure for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)

3D Structure for NP0321985 ((4ar,5s,6as,6br,8ar,12ar,12br,14bs)-2,2,6a,6b,9,9,12a-heptamethyl-5-[(3-methylbut-2-enoyl)oxy]-10-oxo-3,4,5,6,7,8,8a,11,12,12b,13,14b-dodecahydro-1h-picene-4a-carboxylic acid)