[(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 3-hydroxy-3-methylbutanoate
PubChem CID: 101618011
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O=CCCO)C)C)))O[C@H]CC=C)[C@H][C@@]C6)C)CC[C@H]C6)C=C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 3-hydroxy-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H32O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Inchi Key | SXCVPGXYCJAUPB-YLAKUSLOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | jatamol b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO |
| Compound Name | [(2S,4aS,6R,8aS)-8a-methyl-4-methylidene-6-prop-1-en-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalen-2-yl] 3-hydroxy-3-methylbutanoate |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| 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/C20H32O3/c1-13(2)15-7-8-20(6)11-16(9-14(3)17(20)10-15)23-18(21)12-19(4,5)22/h15-17,22H,1,3,7-12H2,2,4-6H3/t15-,16+,17+,20+/m1/s1 |
| Smiles | CC(=C)[C@@H]1CC[C@]2(C[C@H](CC(=C)[C@@H]2C1)OC(=O)CC(C)(C)O)C |
| 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 Nardostachys Jatamansi (Plant) Rel Props:Reference:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536