Vestenolide
PubChem CID: 178934
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| Compound Synonyms | Vestenolide, 97108-36-6, DTXSID00242706, DTXCID90165197 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2C(CCC(C)C3CCCC32)C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC=C)[C@H][C@@H][C@@H][C@@H]7C=C)C=O)O5)))))[C@]CC5))C)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(C)C(O)OC2C2CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 469.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4R,6aR,9R,9aS,9bS)-4,9-dihydroxy-9-methyl-3,6-dimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(=C)C(=O)OC2C2CCCC12 |
| Inchi Key | IWARJOCVOUEIMH-CSWWBCRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vestenolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | Vestenolide |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Gi Absorption | True |
| 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/C15H20O4/c1-7-6-10(16)11-8(2)14(17)19-13(11)12-9(7)4-5-15(12,3)18/h9-13,16,18H,1-2,4-6H2,3H3/t9-,10+,11+,12-,13-,15+/m0/s1 |
| Smiles | C[C@]1(CC[C@@H]2[C@H]1[C@@H]3[C@@H]([C@@H](CC2=C)O)C(=C)C(=O)O3)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Vicoa Vestita (Plant) Rel Props:Reference:ISBN:9788172363093