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Showing NP-Card for delta-Maslinic acid (NP0335601)

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Record Information
Version2.0
Created at2024-09-11 02:21:51 UTC
Updated at2024-09-11 02:21:51 UTC
NP-MRD IDNP0335601
Secondary Accession NumbersNone
Natural Product Identification
Common Namedelta-Maslinic acid
DescriptionDelta-Maslinic acid is also known as delta-maslinate or δ-maslinate. Based on a literature review very few articles have been published on delta-Maslinic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335601 (delta-Maslinic acid)


  Mrv2104 05262304542D          

 34 38  0  0  0  0            999 V2000
    2.7676    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    4.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    6.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    5.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
Download

3D MOL for NP0335601 (delta-Maslinic acid)

Download
3D SDF for NP0335601 (delta-Maslinic acid)

  Mrv2104 05262304542D          

 34 38  0  0  0  0            999 V2000
    2.7676    2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    3.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    3.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5731    4.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    4.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908    2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    1.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461    5.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    5.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    0.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9552    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7606    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317    4.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    2.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6172    3.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5262    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462    6.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    5.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1882    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 18  8  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  1  0  0  0  0
 21 10  1  0  0  0  0
 22  9  1  0  0  0  0
 23 20  1  0  0  0  0
 25  1  1  0  0  0  0
 25  2  1  0  0  0  0
 25 12  1  0  0  0  0
 25 16  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27  5  1  0  0  0  0
 27 17  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 13  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 11  1  0  0  0  0
 29 22  1  0  0  0  0
 29 28  1  0  0  0  0
 30 14  1  0  0  0  0
 30 15  1  0  0  0  0
 30 19  1  0  0  0  0
 30 24  1  0  0  0  0
 31 20  1  0  0  0  0
 32 23  1  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335601

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)=C2C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)

> <INCHI_KEY>
HJMFZRRKMVZJCX-UHFFFAOYNA-N

> <FORMULA>
C30H48O4

> <MOLECULAR_WEIGHT>
472.71

> <EXACT_MASS>
472.355260026

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
55.621291623015146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid

> <JCHEM_LOGP>
5.476272001666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.627318279193053

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.689896435338418

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1598098638329604

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
134.71939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335601 (delta-Maslinic acid)
Download
PDB for NP0335601 (delta-Maslinic acid)
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       5.166   4.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.176   6.292   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.547   6.478   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.536   8.192   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.019   8.695   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.719   6.176   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.969   4.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.351   7.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.685   7.925   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.686   5.615   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.352   4.845   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.650   3.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.685   3.305   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.316   2.535   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.351   2.535   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.316   5.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.353   9.465   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.351   5.615   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.982   4.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.686  10.235   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.686   7.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.019   7.155   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.020   9.465   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.982   1.765   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.650   4.845   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -7.020   7.925   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.353   7.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.685   4.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.019   5.615   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.982   3.305   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.686  11.775   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -8.354  10.235   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.351   0.995   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.316   0.995   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   25                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   22                                                       
CONECT   10   11   21                                                       
CONECT   11   10   29                                                       
CONECT   12   14   25                                                       
CONECT   13   15   28                                                       
CONECT   14   12   30                                                       
CONECT   15   13   30                                                       
CONECT   16   19   25                                                       
CONECT   17   20   27                                                       
CONECT   18    8   19   28                                                  
CONECT   19   16   18   30                                                  
CONECT   20   17   23   31                                                  
CONECT   21   10   26   27                                                  
CONECT   22    9   27   29                                                  
CONECT   23   20   26   32                                                  
CONECT   24   30   33   34                                                  
CONECT   25    1    2   12   16                                             
CONECT   26    3    4   21   23                                             
CONECT   27    5   17   21   22                                             
CONECT   28    6   13   18   29                                             
CONECT   29    7   11   22   28                                             
CONECT   30   14   15   19   24                                             
CONECT   31   20                                                            
CONECT   32   23                                                            
CONECT   33   24                                                            
CONECT   34   24                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

Download
3D PDB for NP0335601 (delta-Maslinic acid)
Download
SMILES for NP0335601 (delta-Maslinic acid)
CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)=C2C1)C(O)=O
Download
INCHI for NP0335601 (delta-Maslinic acid)
InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)
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View in JSmol
Synonyms
ValueSource
delta-MaslinateGenerator
Δ-maslinateGenerator
Δ-maslinic acidGenerator
Chemical FormulaC30H48O4
Average Mass472.7100 Da
Monoisotopic Mass472.35526 Da
IUPAC Name10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14-icosahydropicene-4a-carboxylic acid
Traditional Name10,11-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1(C)CCC2(CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)=C2C1)C(O)=O
InChI Identifier
InChI=1/C30H48O4/c1-25(2)12-14-30(24(33)34)15-13-28(6)18(19(30)16-25)8-9-22-27(5)17-20(31)23(32)26(3,4)21(27)10-11-29(22,28)7/h20-23,31-32H,8-17H2,1-7H3,(H,33,34)
InChI KeyHJMFZRRKMVZJCX-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
    • 

  • Cyclic alcohol
    • 

  • Secondary alcohol
    • 

  • 1,2-diol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • 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
logP5.48ChemAxon
pKa (Strongest Acidic)4.69ChemAxon
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area77.76 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity134.72 m³·mol⁻¹ChemAxon
Polarizability55.62 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 References