2-[(2R,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
PubChem CID: 14633051
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@][C@H]6C[C@@H]CC6))C=C)C=O)O))))))C))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 2-[(2R,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCCC12 |
| Inchi Key | GQPJZGWMHPSVIQ-QVHKTLOISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 1β-hydroxycostic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C(C)C(=O)O, CO |
| Compound Name | 2-[(2R,4aR,5R,8aS)-5-hydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| 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/C15H22O3/c1-9-4-5-13(16)15(3)7-6-11(8-12(9)15)10(2)14(17)18/h11-13,16H,1-2,4-8H2,3H3,(H,17,18)/t11-,12+,13-,15-/m1/s1 |
| Smiles | C[C@@]12CC[C@H](C[C@H]1C(=C)CC[C@H]2O)C(=C)C(=O)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 Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300