Rishitinone
PubChem CID: 21717951
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| Compound Synonyms | Rishitinone, (+)-Rishitinone, 74299-59-5, 1C1B54357D, UNII-1C1B54357D, 1(2H)-Naphthalenone, octahydro-7-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3S,4aS,5R,7S,8aS)-, 1(2H)-Naphthalenone, octahydro-7-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-, (3S-(3alpha,4abeta,5beta,7beta,8aalpha))-, CHEBI:173711, DTXSID601120487, Q27896641, (3S,4aS,5R,7S,8aS)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one, (3S,4aS,5R,7S,8aS)-Octahydro-7-hydroxy-4a,5-dimethyl-3-(1-methylethenyl)-1(2H)-naphthalenone, 1(2H)-NAPHTHALENONE, OCTAHYDRO-7-HYDROXY-4A,5-DIMETHYL-3-(1-METHYLETHENYL)-, (3S-(3.ALPHA.,4A.BETA.,5.BETA.,7.BETA.,8A.ALPHA.))- |
|---|---|
| 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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@@H]C)[C@][C@H]C6)C=O)C[C@H]C6)C=C)C))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,4aS,5R,7S,8aS)-7-hydroxy-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCCCC12 |
| Inchi Key | MZPGODIAQREELD-VVSAWPALSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | rishitinone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CO |
| Compound Name | Rishitinone |
| 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/c1-9(2)11-6-14(17)13-7-12(16)5-10(3)15(13,4)8-11/h10-13,16H,1,5-8H2,2-4H3/t10-,11-,12+,13-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](C[C@H]2[C@]1(C[C@@H](CC2=O)C(=C)C)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:9788185042114