Isothankunic acid
PubChem CID: 12302703
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| Compound Synonyms | Isothankunic acid, CHEBI:191561, 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | OCCC)CO)CCCC6O)CO)CCC6CC=CC6C)CCCC6CC)CCC6))C))))C=O)O))))))))))C)))))C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Centella asiatica (Asiatic pennywort). Isothankunic acid is found in herbs and spices and green vegetables. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8,8a,10-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-1,2,3,4,5,6,6a,7,8,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H48O6 |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1 |
| Inchi Key | BMPKVVLYKVNDQD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Synonyms | Isothankunic acid, Isothankunate, 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-carboxylate, isothankunic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)O, CC=C(C)C, CO |
| Compound Name | Isothankunic acid |
| Kingdom | Organic compounds |
| Exact Mass | 504.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 504.345 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 504.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/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) |
| Smiles | CC1CCC2(CCC3(C(=CCC4C3(CC(C5(C4(CCC(C5(C)CO)O)C)O)O)C)C2C1C)C)C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042053