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Showing NP-Card for Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate (NP0335766)

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Record Information
Version2.0
Created at2024-09-11 03:08:03 UTC
Updated at2024-09-11 03:08:03 UTC
NP-MRD IDNP0335766
Secondary Accession NumbersNone
Natural Product Identification
Common NameMethyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate
DescriptionMethyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)


  Mrv2104 05262305402D          

 35 39  0  0  0  0            999 V2000
    4.3110   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8426   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 31  6  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
Download

3D MOL for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

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3D SDF for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)

  Mrv2104 05262305402D          

 35 39  0  0  0  0            999 V2000
    4.3110   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -0.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1656   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4005    1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3110    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7400    1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8426   -3.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7399    0.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8834   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0268   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255   -0.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0255    1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5978   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3123   -2.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4544   -0.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1689   -1.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   -3.9614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7412   -2.5542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7773    2.9780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6826    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 20  8  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 23  9  1  0  0  0  0
 24 11  1  0  0  0  0
 26  1  1  0  0  0  0
 26 14  1  0  0  0  0
 26 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27 15  1  0  0  0  0
 27 18  1  0  0  0  0
 27 25  1  0  0  0  0
 28  3  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29  4  1  0  0  0  0
 29 19  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  5  1  0  0  0  0
 30 17  1  0  0  0  0
 30 20  1  0  0  0  0
 31  6  1  0  0  0  0
 31 13  1  0  0  0  0
 31 23  1  0  0  0  0
 31 30  1  0  0  0  0
 32 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35  7  1  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335766

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1

> <INCHI_IDENTIFIER>
InChI=1/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3

> <INCHI_KEY>
YAXQAGGRDUKRGH-UHFFFAOYNA-N

> <FORMULA>
C31H48O4

> <MOLECULAR_WEIGHT>
484.721

> <EXACT_MASS>
484.355260026

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.30426082473765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate

> <JCHEM_LOGP>
5.054376851333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.27032360613991

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.485935716712904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7854491014567433

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
141.01829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)
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PDB for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       8.047  -0.918   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.371   4.112   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.049  -0.918   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.393  -5.947   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.048  -3.228   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.376  -0.920   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.348   2.397   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.382   0.622   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.716  -0.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.716  -4.768   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.717  -2.458   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.383  -1.688   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.382  -3.998   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.047   0.622   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.047   2.162   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.381  -1.688   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.715  -2.458   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.715   2.162   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      18.373  -5.947   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.048  -0.148   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.714   0.622   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.049  -3.998   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.716  -1.688   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.717  -3.998   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.391   4.112   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.381  -0.148   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.381   2.932   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.049  -2.458   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.383  -4.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.048  -1.688   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.382  -2.458   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      17.846  -7.395   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      20.050  -4.768   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       8.918   5.559   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       6.874   3.844   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   30                                                            
CONECT    6   31                                                            
CONECT    7   35                                                            
CONECT    8    9   20                                                       
CONECT    9    8   23                                                       
CONECT   10   13   22                                                       
CONECT   11   12   24                                                       
CONECT   12   11   28                                                       
CONECT   13   10   31                                                       
CONECT   14   15   26                                                       
CONECT   15   14   27                                                       
CONECT   16   17   26                                                       
CONECT   17   16   30                                                       
CONECT   18   21   27                                                       
CONECT   19   29   32                                                       
CONECT   20    8   21   30                                                  
CONECT   21   18   20   26                                                  
CONECT   22   10   28   29                                                  
CONECT   23    9   28   31                                                  
CONECT   24   11   29   33                                                  
CONECT   25   27   34   35                                                  
CONECT   26    1   14   16   21                                             
CONECT   27    2   15   18   25                                             
CONECT   28    3   12   22   23                                             
CONECT   29    4   19   22   24                                             
CONECT   30    5   17   20   31                                             
CONECT   31    6   13   23   30                                             
CONECT   32   19                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35    7   25                                                       
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

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3D PDB for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)
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SMILES for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1
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INCHI for NP0335766 (Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-oate)
InChI=1/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3
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Synonyms
ValueSource
Methyl 3b,24-dihydroxy-11,13(18)-oleanadien-30-Oic acidGenerator
Chemical FormulaC31H48O4
Average Mass484.7210 Da
Monoisotopic Mass484.35526 Da
IUPAC Namemethyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b-octadecahydropicene-2-carboxylate
Traditional Namemethyl 10-hydroxy-9-(hydroxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b-dodecahydropicene-2-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1(C)CCC2(C)CCC3(C)C(C=CC4C5(C)CCC(O)C(C)(CO)C5CCC34C)=C2C1
InChI Identifier
InChI=1/C31H48O4/c1-26-14-15-27(2,25(34)35-7)18-21(26)20-8-9-23-28(3)12-11-24(33)29(4,19-32)22(28)10-13-31(23,6)30(20,5)17-16-26/h8-9,22-24,32-33H,10-19H2,1-7H3
InChI KeyYAXQAGGRDUKRGH-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Steroid
    • 

  • Cyclic alcohol
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
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  • Secondary alcohol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Primary alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Alcohol
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  • Carbonyl group
    • 

  • Organic oxide
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  • Hydrocarbon derivative
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.05ChemAxon
pKa (Strongest Acidic)14.49ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity141.02 m³·mol⁻¹ChemAxon
Polarizability57.3 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available