Valerenal
PubChem CID: 6440942
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| Compound Synonyms | Valerenal, 4176-16-3, (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal, SCHEMBL399594, CHEBI:166676, DTXSID201318686, LMPR0103040001, 2-Propenal, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, (4S-(4alpha(E),7beta,7aalpha))-, 2-Propenal,3-[(4s,7r,7ar)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-,(2E)- |
|---|---|
| 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 | C1CCC2CCCC2C1 |
| Np Classifier Class | Valerenane sesquiterpenoids |
| Deep Smiles | O=C/C=C/[C@@H]CC[C@H][C@@H]C6=CC)CC5)))))C))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enal |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2CC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJZWGDPBGWGJNU-MTXIQXFFSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.995 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.69 |
| Synonyms | valerenal |
| Esol Class | Soluble |
| Functional Groups | C/C(C=O)=CC, CC(C)=C(C)C |
| Compound Name | Valerenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.065108 |
| Inchi | InChI=1S/C15H22O/c1-10(9-16)8-13-6-4-11(2)14-7-5-12(3)15(13)14/h8-9,11,13-14H,4-7H2,1-3H3/b10-8+/t11-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C=O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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