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Showing NP-Card for Madasiatic acid (NP0338188)

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Record Information
Version2.0
Created at2024-09-11 14:15:16 UTC
Updated at2024-09-11 14:15:17 UTC
NP-MRD IDNP0338188
Secondary Accession NumbersNone
Natural Product Identification
Common NameMadasiatic acid
DescriptionMadasiatic acid is also known as madasiatate. Based on a literature review very few articles have been published on Madasiatic acid.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338188 (Madasiatic acid)


  Mrv2104 05262316472D          

 35 39  0  0  0  0            999 V2000
    2.5424   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    5.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    4.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.7751    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
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
M  END
Download

3D MOL for NP0338188 (Madasiatic acid)

Download
3D SDF for NP0338188 (Madasiatic acid)

  Mrv2104 05262316472D          

 35 39  0  0  0  0            999 V2000
    2.5424   -0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748    4.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    3.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3591    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    0.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8279    1.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4590    3.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    2.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    4.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0300    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1134    2.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989    3.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    5.0751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    2.6002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734    4.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.7751    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
 13 12  1  0  0  0  0
 16  1  1  0  0  0  0
 16 10  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27  5  1  0  0  0  0
 27 14  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 18  1  0  0  0  0
 29  7  1  0  0  0  0
 29 15  1  0  0  0  0
 29 21  1  0  0  0  0
 29 28  1  0  0  0  0
 30 11  1  0  0  0  0
 30 13  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 19  1  0  0  0  0
 32 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338188

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)

> <INCHI_KEY>
WRACWYWAPQQRKC-UHFFFAOYNA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51991056308135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.198137005666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.601234720258148

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644743565328604

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8458062471948384

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
136.65199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0338188 (Madasiatic acid)
Download
PDB for NP0338188 (Madasiatic 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       4.746  -1.306   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.078   0.234   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.267   9.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.246   9.113   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.923   4.084   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.078   6.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.670   4.387   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.745   2.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.589   3.314   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.079   1.004   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.079   2.544   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.412   5.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.746   4.854   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.256   4.854   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.745   7.164   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.746   0.234   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.412   1.004   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.078   3.314   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.589   7.934   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.590   5.624   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.589   4.854   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.412   2.544   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.923   7.164   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.590   7.164   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.079   4.084   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.256   7.934   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.923   5.624   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.078   4.854   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.745   5.624   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.746   3.314   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.589   9.474   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      -5.924   4.854   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -5.924   7.934   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       6.079   5.624   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       7.413   3.314   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   26                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8    9   18                                                       
CONECT    9    8   21                                                       
CONECT   10   11   16                                                       
CONECT   11   10   30                                                       
CONECT   12   13   28                                                       
CONECT   13   12   30                                                       
CONECT   14   20   27                                                       
CONECT   15   19   29                                                       
CONECT   16    1   10   17                                                  
CONECT   17    2   16   22                                                  
CONECT   18    8   22   28                                                  
CONECT   19   15   23   31                                                  
CONECT   20   14   24   32                                                  
CONECT   21    9   27   29                                                  
CONECT   22   17   18   30                                                  
CONECT   23   19   26   27                                                  
CONECT   24   20   26   33                                                  
CONECT   25   30   34   35                                                  
CONECT   26    3    4   23   24                                             
CONECT   27    5   14   21   23                                             
CONECT   28    6   12   18   29                                             
CONECT   29    7   15   21   28                                             
CONECT   30   11   13   22   25                                             
CONECT   31   19                                                            
CONECT   32   20                                                            
CONECT   33   24                                                            
CONECT   34   25                                                            
CONECT   35   25                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

Download
3D PDB for NP0338188 (Madasiatic acid)
Download
SMILES for NP0338188 (Madasiatic acid)
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O
Download
INCHI for NP0338188 (Madasiatic acid)
InChI=1/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)
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View in JSmol
Synonyms
ValueSource
MadasiatateGenerator
Chemical FormulaC30H48O5
Average Mass488.7090 Da
Monoisotopic Mass488.35017 Da
IUPAC Name8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid
Traditional Name8,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC34C)C2C1C)C(O)=O
InChI Identifier
InChI=1/C30H48O5/c1-16-10-11-30(25(34)35)13-12-28(6)18(22(30)17(16)2)8-9-21-27(5)14-20(32)24(33)26(3,4)23(27)19(31)15-29(21,28)7/h8,16-17,19-24,31-33H,9-15H2,1-7H3,(H,34,35)
InChI KeyWRACWYWAPQQRKC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.2ChemAxon
pKa (Strongest Acidic)4.64ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity136.65 m³·mol⁻¹ChemAxon
Polarizability56.52 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
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