3-Oxotirucalla-8,24-dien-21-oic acid
PubChem CID: 5320604
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| Compound Synonyms | beta-Elemonic acid, 28282-25-9, 3-Oxotirucalla-8,24-dien-21-oic acid, b-Elemonic acid, D-Elemic acid, Elemadienonic acid, SCHEMBL14571761, 2-{3A,6,6,9A,11A-PENTAMETHYL-7-OXO-1H,2H,3H,4H,5H,5AH,8H,9H,10H,11H-CYCLOPENTA[A]PHENANTHREN-1-YL}-6-METHYLHEPT-5-ENOIC ACID |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Np Classifier Class | Lanostane, Tirucallane and Euphane triterpenoids |
| Deep Smiles | CC=CCCCCCCCC5C)CCC=C6CCCC6C)CCC=O)C6C)C))))))))))))))C)))))C=O)O))))))C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of elemi resin. Flavouring agent. beta-Elemonic acid is found in herbs and spices. |
| Scaffold Graph Node Level | OC1CCC2C(CCC3C4CCCC4CCC23)C1 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 904.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-methyl-2-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hept-5-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 7.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H46O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2C3=C(CCC2C1)C1CCCC1CC3 |
| Inchi Key | XLPAINGDLCDYQV-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-Oxotirucalla-8,24-dien-21-oic acid, b-Elemonic acid, Beta-elemonic acid, d-Elemic acid, Elemadienonic acid, beta-elemonic acid, elemonic acid, beta- |
| Esol Class | Poorly soluble |
| Functional Groups | CC(=O)O, CC(C)=C(C)C, CC(C)=O, CC=C(C)C |
| Compound Name | 3-Oxotirucalla-8,24-dien-21-oic acid |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33) |
| Smiles | CC(=CCCC(C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C)C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Schinus Molle (Plant) Rel Props:Reference:ISBN:9788185042138