Valeranone
PubChem CID: 171455
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| Compound Synonyms | Valeranone, Yatamanson, 55528-90-0, 1803-39-0, (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one, DTXSID101019196, (4aalpha,7beta,8aalpha)-Octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone, 1(2H)-Naphthalenone, octahydro-4a,8a-dimethyl-7-(1-methylethyl)-, (4aR,7S,8aS)-rel-, [4aR,(+)]-3,4,4a,5,6,7,8,8a-Octahydro-4a,8abeta-dimethyl-7alpha-isopropylnaphthalene-1(2H)-one, CHEBI:80748, DTXCID801477193, AKOS040754327, Valeranone, (4ar-(4aalpha,7beta,8aalpha))-isomer, Valeranone, (4as-(4aalpha,7beta,8aalpha))-isomer, Q27149801, (4AR,7S,8aS)-7-isopropyl-4a,8a-dimethyloctahydronaphthalen-1(2H)-one, (4a alpha,7 beta,8a alpha)-octahydro-4a,8a-dimethyl-7-(1-methylethyl)-1(2H)-naphthalenone |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Valerane sesquiterpenoids |
| Deep Smiles | CC[C@H]CC[C@@][C@@]C6)C)C=O)CCC6)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CCCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,7S,8aS)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | O=C1CCCC2CCCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDVXJTYHXDVWQO-NWANDNLSSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.073 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.912 |
| Synonyms | valeranone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Valeranone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9436063999999993 |
| Inchi | InChI=1S/C15H26O/c1-11(2)12-7-9-14(3)8-5-6-13(16)15(14,4)10-12/h11-12H,5-10H2,1-4H3/t12-,14+,15+/m0/s1 |
| Smiles | CC(C)[C@H]1CC[C@]2(CCCC(=O)[C@]2(C1)C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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