(-)-Valeranone
PubChem CID: 10198387
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| Compound Synonyms | (-)-Valeranone, Jatamansone, 5090-54-0, (-)-Jatamansone, Valeranone, (-)-, Jatamansone, (-)-, 2918O3S3MS, (4aS,7R,8aR)-4a,8a-dimethyl-7-propan-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one, UNII-2918O3S3MS, 1(2H)-Naphthalenone, octahydro-7-beta-isopropyl-4a-alpha,8a-alpha-dimethyl-, (-)-, (4AS,7R,8AR)-OCTAHYDRO-4A,8A-DIMETHYL-7-(1-METHYLETHYL)-1(2H)-NAPHTHALENONE, 1(2H)-NAPHTHALENONE, OCTAHYDRO-4A,8A-DIMETHYL-7-(1-METHYLETHYL)-, (4AS,7R,8AR)-, 1(2H)-NAPHTHALENONE, OCTAHYDRO-4A,8A-DIMETHYL-7-(1-METHYLETHYL)-, (4AS-(4A.ALPHA.,7.BETA.,8A.ALPHA.))-, LMPR0103310001, Q27254367, 1(2H)-NAPHTHALENONE, OCTAHYDRO-4A,8A-DIMETHYL-7-(1-METHYLETHYL)-, (4AS-(4AALPHA,7BETA,8AALPHA))- |
|---|---|
| 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 | (4aS,7R,8aR)-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-SNPRPXQTSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.383 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.673 |
| Synonyms | (-)-valeranone, jatamansone |
| 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+/m1/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 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Kopsia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Nardostachys Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ribes Sanguineum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Stachys Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Reference:ISBN:9788171360536 - 7. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729