CID 101638269
PubChem CID: 101638269
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| Compound Synonyms | Tuberonone, CHEBI:173723, DTXSID201111551, 1-[(1S,3aR,5R,7S,7aS)-5-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone, 147545-38-8, Ethanone, 1-[octahydro-5-hydroxy-4-methylene-7-(1-methylethyl)-1H-inden-1-yl]-, [1S-(1I+/-,3aI(2),5I(2),7I+/-,7aI+/-)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Oplopane sesquiterpenoids |
| Deep Smiles | CC[C@@H]C[C@@H]O)C=C)[C@H][C@H]6[C@H]CC5))C=O)C)))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[(1S,3aR,5R,7S,7aS)-5-hydroxy-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCC12 |
| Inchi Key | JNIVOKDEGVTPPC-ZQNQSHIBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tuberonone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | CID 101638269 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O2/c1-8(2)13-7-14(17)9(3)11-5-6-12(10(4)16)15(11)13/h8,11-15,17H,3,5-7H2,1-2,4H3/t11-,12+,13-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1C[C@H](C(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C)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 Solanum Tuberosum (Plant) Rel Props:Reference:ISBN:9788185042145