13-Epimanool
PubChem CID: 10891602
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| Compound Synonyms | 13-Epimanool, 13-epi-manool, Epimanool, 1438-62-6, Epi-13-Manool, CHEBI:76944, (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol, Labda-8(20),14-dien-13-ol, (13R)-, (3S)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl]pent-1-en-3-ol, 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, [1S-[1.alpha.(R*),4a.beta.,8a.alpha.]]-, DTXSID4022072, (3S)-3-methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pent-1-en-3-ol, (13S)-manool, 1-NAPHTHALENE-PROPANOL, SCHEMBL248885, CHEMBL561922, 5-(5,5,8a-Trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methyl-1-penten-3-ol #, HY-N1039, AKOS032962540, FS-9514, labda-8(17),14-dien-13(S)-ol, delta8(20),14-Labdadien-13alpha-ol, (13S)-labda-8(17),14-dien-13-ol, (13S)-Labda-8(20),14-dien-13-ol, CS-0016303, Q27146459, (5S,9S,10S,13S)-labda-8(17),14-dien-13-ol, (3S)-3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidenedecahydronaphthalen-1-yl]pent-1-en-3-ol, (aS,1S,4aS,8aS)-a-Ethenyldecahydro-a,5,5,8a-tetramethyl-2-methylene-1-naphthalenepropanol, (13S)-Manool, 13-Epimanool, Epimanool, (S)-3-Methyl-5-((1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pent-1-en-3-ol, 1-Naphthalenepropanol, alpha-ethenyldecahydro-alpha,5,5,8a-tetramethyl-2-methylene-, (1S-(1alpha(R*),4abeta,8aalpha))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@]CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C)))))))))))))O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | n.a., O42275, P81908 |
| Iupac Name | (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECREIRZLPLYDM-RAUXBKROSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8 |
| Logs | -4.515 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.334 |
| Synonyms | 13-epi-manool, 13-epi-manoole, 13-epimanool, epi-13-manool, epimanool |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | 13-Epimanool |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 290.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 290.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.980644199999999 |
| Inchi | InChI=1S/C20H34O/c1-7-19(5,21)14-11-16-15(2)9-10-17-18(3,4)12-8-13-20(16,17)6/h7,16-17,21H,1-2,8-14H2,3-6H3/t16-,17-,19+,20+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2CC[C@@](C)(C=C)O)(C)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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