Jatrophatrione
PubChem CID: 5281372
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| Compound Synonyms | Jatrophatrione, 58298-76-3, NSC254668, NSC 254668, C09119, (1S,3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione, (3aR,9R,10aS,11aS,Z)-3,3,6,9,11a-pentamethyl-2,3,3a,10,10a,11a-hexahydro-1H-dicyclopenta[a,d][9]annulene-1,5,11(4H,9H)-trione, (3aR,6Z,9R,10aS,11aS)-2,3,3a,10,10a,11a-Hexahydro-3,3,6,9,11a-pentamethyl-1H-dicyclopenta[a,d]cyclononene-1,5,11(4H,9H)-trione, CHEBI:6085, DTXSID101103541, AKOS040752165, 2,3,3a,10,10a,11a-Hexahydro-3,3,6,9,11a-pentamethyl-1H-dicyclopenta(a,d)cyclononene-1,5,11(4H,9H)-trione, Q27107041, (1S,3S,7R,10Z)-3,6,6,10,14-Pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione, 1H-Dicyclopenta(a,d)cyclononene-1,5,11(4H,9H)-trione, 2,3,3a,10,10a,11a-hexahydro-3,3,6,9,11a-pentamethyl-, (3aR-(3aR*,6Z,9R*,10aS*,11aS*))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC2C(C)C2C(C)CCC2C1 |
| Deep Smiles | C[C@H]C=C[C@H]C5)C=O)[C@]C)C=O)CC[C@H]5CC=O)/C=C%12)/C)))))C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCC2C(O)C2C(O)CCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3S,7R,10Z,14R)-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-10,12-diene-2,4,9-trione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2=CCCC2C(=O)C2C(=O)CCC2C1 |
| Inchi Key | TYBGBKQPLBAYQG-CJIMKZOCSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | jatrophatrione |
| Esol Class | Soluble |
| Functional Groups | CC(=O)/C(C)=CC(C)=CC, CC(C)=O |
| Compound Name | Jatrophatrione |
| Exact Mass | 314.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O3/c1-11-6-13-8-12(2)15(21)9-16-19(3,4)10-17(22)20(16,5)18(23)14(13)7-11/h6,8,11,14,16H,7,9-10H2,1-5H3/b12-8-/t11-,14-,16+,20-/m0/s1 |
| Smiles | C[C@@H]1C[C@H]2C(=C1)/C=C(\C(=O)C[C@H]3[C@](C2=O)(C(=O)CC3(C)C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Gossypiifolia (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461; ISBN:9788185042145