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Showing NP-Card for Isothankunic acid (NP0335711)

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Record Information
Version2.0
Created at2024-09-11 02:52:18 UTC
Updated at2024-09-11 02:52:18 UTC
NP-MRD IDNP0335711
Secondary Accession NumbersNone
Natural Product Identification
Common NameIsothankunic acid
DescriptionIsothankunic acid is also known as isothankunate. It was first documented in 2021 (PMID: 34345605). Based on a literature review very few articles have been published on Isothankunic acid (PMID: 39027607).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0335711 (Isothankunic acid)


  Mrv2104 05262305242D          

 36 40  0  0  0  0            999 V2000
    7.9078   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
Download

3D MOL for NP0335711 (Isothankunic acid)

Download
3D SDF for NP0335711 (Isothankunic acid)

  Mrv2104 05262305242D          

 36 40  0  0  0  0            999 V2000
    7.9078   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578   -1.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090    1.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4328    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7828    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3078    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0828    1.8357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9578    0.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    1.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4828    0.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703    2.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9078    1.8357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 14 13  1  0  0  0  0
 17  1  1  0  0  0  0
 17  9  1  0  0  0  0
 18  2  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 20  8  1  0  0  0  0
 21 10  1  0  0  0  0
 22 15  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  0  0  0  0
 26 11  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  0  0  0  0
 27 15  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 28  6  1  0  0  0  0
 28 16  1  0  0  0  0
 28 21  1  0  0  0  0
 29 12  1  0  0  0  0
 29 14  1  0  0  0  0
 29 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 22  1  0  0  0  0
 30 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 24  2  0  0  0  0
 35 24  1  0  0  0  0
 36 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335711

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)

> <INCHI_KEY>
BMPKVVLYKVNDQD-UHFFFAOYNA-N

> <FORMULA>
C30H48O6

> <MOLECULAR_WEIGHT>
504.708

> <EXACT_MASS>
504.345089266

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.22769503829241

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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>
3.2227383410000012

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.982236197280256

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.515951857066867

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822185864580111

> <JCHEM_POLAR_SURFACE_AREA>
118.22

> <JCHEM_REFRACTIVITY>
138.20829999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335711 (Isothankunic acid)
Download
PDB for NP0335711 (Isothankunic 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      14.761  -1.908   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.681  -1.908   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.206   3.867   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.291  -0.574   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.670   3.625   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.929   3.720   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.371  -0.574   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.831  -0.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      14.761   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.211  -0.574   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.751  -0.574   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.991   2.093   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.141   3.427   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.681   3.427   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.061   3.427   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.764   2.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.991  -0.574   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.451  -0.574   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.141   0.759   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.061   0.759   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.441   0.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.521   3.427   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.681   0.759   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.221   3.427   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.371   2.093   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.521   0.759   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.831   2.093   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.211   2.093   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.451   2.093   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.751   2.093   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       1.497   4.136   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.901   0.759   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.751   4.760   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      12.451   4.760   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.761   3.427   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       4.311   3.702   0.000  0.00  0.00           O+0
CONECT    1   17                                                            
CONECT    2   18                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7    8   19                                                       
CONECT    8    7   20                                                       
CONECT    9   12   17                                                       
CONECT   10   11   21                                                       
CONECT   11   10   26                                                       
CONECT   12    9   29                                                       
CONECT   13   14   25                                                       
CONECT   14   13   29                                                       
CONECT   15   22   27                                                       
CONECT   16   28   31                                                       
CONECT   17    1    9   18                                                  
CONECT   18    2   17   23                                                  
CONECT   19    7   23   25                                                  
CONECT   20    8   26   27                                                  
CONECT   21   10   28   32                                                  
CONECT   22   15   30   33                                                  
CONECT   23   18   19   29                                                  
CONECT   24   29   34   35                                                  
CONECT   25    3   13   19   27                                             
CONECT   26    4   11   20   30                                             
CONECT   27    5   15   20   25                                             
CONECT   28    6   16   21   30                                             
CONECT   29   12   14   23   24                                             
CONECT   30   22   26   28   36                                             
CONECT   31   16                                                            
CONECT   32   21                                                            
CONECT   33   22                                                            
CONECT   34   24                                                            
CONECT   35   24                                                            
CONECT   36   30                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   80    0
END

Download
3D PDB for NP0335711 (Isothankunic acid)
Download
SMILES for NP0335711 (Isothankunic acid)
CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O
Download
INCHI for NP0335711 (Isothankunic acid)
InChI=1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)
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View in JSmol
Synonyms
ValueSource
IsothankunateGenerator
Chemical FormulaC30H48O6
Average Mass504.7080 Da
Monoisotopic Mass504.34509 Da
IUPAC Name8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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 Name8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,7,8,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid
CAS Registry NumberNot Available
SMILES
CC1CCC2(CCC3(C)C(=CCC4C3(C)CC(O)C3(O)C(C)(CO)C(O)CCC43C)C2C1C)C(O)=O
InChI Identifier
InChI=1/C30H48O6/c1-17-9-12-29(24(34)35)14-13-25(3)19(23(29)18(17)2)7-8-20-26(4)11-10-21(32)28(6,16-31)30(26,36)22(33)15-27(20,25)5/h7,17-18,20-23,31-33,36H,8-16H2,1-6H3,(H,34,35)
InChI KeyBMPKVVLYKVNDQD-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
logP3.22ChemAxon
pKa (Strongest Acidic)4.52ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area118.22 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity138.21 m³·mol⁻¹ChemAxon
Polarizability57.23 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
  1. Gayathri K, Abhinand PA, Gayathri V, Prasanna Lakshmi V, Chamundeeswari D, Jiang L, Tian Z, Malathi N: Computational analysis of phytocompounds in Centella asiatica for its antifibrotic and drug-likeness properties - Herb to drug study. Heliyon. 2024 Jun 27;10(13):e33762. doi: 10.1016/j.heliyon.2024.e33762.  eCollection 2024 Jul 15. [PubMed:39027607  ] 
  2. Maya PG, Mahayasih W, Harizal, Herman, Ahmad I: In silico identification of natural products from Centella asiatica as severe acute respiratory syndromecoronavirus 2 main protease inhibitor. J Adv Pharm Technol Res. 2021 Jul-Sep;12(3):261-266. doi:  10.4103/japtr.JAPTR_297_20. Epub 2021 Jul 16. [PubMed:34345605  ]