Curcusone A
PubChem CID: 175941
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| Compound Synonyms | Curcusone A, 103630-34-8, CCRIS 1442, DTXSID60908533, 2,5-Dimethyl-10-methylidene-7-(prop-1-en-2-yl)-2,3,6a,7,8,9,10,10a-octahydrobenzo[e]azulene-1,4-dione |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C)C2C2C(C)CCC12 |
| Np Classifier Class | Rhamnofolane diterpenoids |
| Deep Smiles | CC=C)CCCC=C)C[C@H]6C=CC)C=O)C=C7C=O)[C@@H]C5)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC(O)C3CCC(O)C3C12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 659.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,6aS)-2,5-dimethyl-10-methylidene-7-prop-1-en-2-yl-3,6a,7,8,9,10a-hexahydro-2H-benzo[h]azulene-1,4-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CC(=O)C3=C(C(=O)CC3)C12 |
| Inchi Key | YTEYTHRWXHJPKG-GJEMEMOUSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | curcusone a |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC1=CCCC2=C(CCC2=O)C1=O |
| Compound Name | Curcusone A |
| Exact Mass | 296.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H24O2/c1-10(2)14-7-6-11(3)17-15(14)8-12(4)19(21)16-9-13(5)20(22)18(16)17/h8,13-15,17H,1,3,6-7,9H2,2,4-5H3/t13-,14?,15+,17?/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C1=O)C3[C@@H](C=C(C2=O)C)C(CCC3=C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:ISBN:9770972795006