[(1R,3Z,5R,7S,9R,10Z,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate
PubChem CID: 101831570
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| Compound Synonyms | Euphohelioscopin A, 87064-61-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2CCCCC2CCCC12 |
| Np Classifier Class | Lathyrane diterpenoids |
| Deep Smiles | CCC/C=C/C=C/C=O)O[C@@H]C[C@H][C@H]C3C)C))/C=CC=O)[C@@][C@@H]/C=C%11/C)))[C@@H]O)[C@@H]C5)C))))OC=O)C)))))/C |
| Heavy Atom Count | 36.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC2CCCCC2CCCC12 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 999.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1R,3Z,5R,7S,9R,10Z,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H42O6 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CC2CCC=CC2CCCC12 |
| Inchi Key | LVWCGFQTAFKQBI-LHKTWTHKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | euphohelioscopin a |
| Esol Class | Moderately soluble |
| Functional Groups | C/C(=C/C)C(C)=O, C/C(C)=C/C, C/C=C/C=C/C(=O)OC, CC(=O)OC, CO |
| Compound Name | [(1R,3Z,5R,7S,9R,10Z,12S,13S,14R)-1-acetyloxy-13-hydroxy-3,6,6,10,14-pentamethyl-2-oxo-9-tricyclo[10.3.0.05,7]pentadeca-3,10-dienyl] (2E,4E)-octa-2,4-dienoate |
| Exact Mass | 498.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.298 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 498.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 4.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H42O6/c1-8-9-10-11-12-13-26(32)35-25-16-23-22(29(23,6)7)15-19(3)28(34)30(36-21(5)31)17-20(4)27(33)24(30)14-18(25)2/h10-15,20,22-25,27,33H,8-9,16-17H2,1-7H3/b11-10+,13-12+,18-14-,19-15-/t20-,22-,23+,24+,25-,27+,30-/m1/s1 |
| Smiles | CCC/C=C/C=C/C(=O)O[C@@H]/1C[C@H]2[C@H](C2(C)C)/C=C(\C(=O)[C@]3(C[C@H]([C@@H]([C@@H]3/C=C1/C)O)C)OC(=O)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 4.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Helioscopia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18452010