Tomentosolic acid
PubChem CID: 12315243
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| Compound Synonyms | Tomentosolic acid, 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid, 19-Dehydroursolic acid, CHEBI:172013 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Np Classifier Class | Ursane and Taraxastane triterpenoids |
| Deep Smiles | CC=CC)CCCC6))CCCC6=CCCC6C)CCCC6C)CCCC6C)C))O)))))))))))))C))))C=O)O |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Sanguisorba officinalis (burnet bloodwort). 19-Dehydroursolic acid is found in tea and herbs and spices. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-4a-carboxylic acid |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.1 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Triterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | C1=CC2C3=CCC4C5CCCCC5CCC4C3CCC2CC1 |
| Inchi Key | HKJOHXSLBNLQHF-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 19-Dehydroursolic acid, Sanguisorbigenin, Tomentosolic acid, Tomentosolate, 10-Hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydropicene-4a-carboxylate, 19-Dehydroursolate, tomentosolic acid |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CC=C(C)C, CO |
| Compound Name | Tomentosolic acid |
| Kingdom | Organic compounds |
| Exact Mass | 454.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 454.345 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 454.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,21-24,31H,9-17H2,1-7H3,(H,32,33) |
| Smiles | CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Triterpenoids |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Spathodea Campanulata (Plant) Rel Props:Reference:ISBN:9789327275590