Labda-8(20),14-dien-13-ol, (13R)-
PubChem CID: 92131
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| Compound Synonyms | Labda-8(20),14-dien-13-ol, (13S)-, NSC 165961, NSC 666751, Labda-8(20),14-dien-13-ol, (13R)-, UNII-AT5PJ0PV00, 1-Naphthalenepropanol, .alpha.-ethenyldecahydro-.alpha.,5,5,8a-tetramethyl-2-methylene-, [1S-[1.alpha.(R*),4a.beta.,8a.alpha.]]-, 1-Naphthalenepropanol, alpha-ethenyldecahydro-alpha,5,5,8a-tetramethyl-2-methylene-, (1S-(1alpha(S*),4abeta,8aalpha))-, SCHEMBL18371731, 5-(5,5,8a-Trimethyl-2-methylenedecahydro-1-naphthalenyl)-3-methyl-1-penten-3-ol #, 1438-62-6, DA-64840 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Description | Manool, also known as (+)-manool, is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Manool is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Manool can be found in common sage, which makes manool a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 422.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 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 |
| Class | Prenol lipids |
| Xlogp | 5.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | CECREIRZLPLYDM-OQLBXJDTSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.57 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.29 |
| Synonyms | 2-Ketoepimanool, Labda-8(20),14-dien-13-ol, (13R)-, Labda-8(20),14-dien-13-ol, (13R)- (8CI), Labda-8(20),14-dien-13-ol, (13S)-, Manool, (+)-Manool |
| Compound Name | Labda-8(20),14-dien-13-ol, (13R)- |
| Kingdom | Organic compounds |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -4.9806441999999995 |
| 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]2CCC(C)(C=C)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all