18-Deoxysagittarol
PubChem CID: 12305526
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| Compound Synonyms | 18-Deoxysagittarol, 16910-19-3, 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol, Kolavelool, alpha-Vinyl-1,2,3,4,4a,7,8,8a-octahydro-alpha,1,2,4a,5-pentamethyl-1-naphthalene-1-propanol, (-)-Kolavelool, SCHEMBL16984863, CHEBI:192892, YBDUXZKWDIUNSG-UHFFFAOYSA-N, (-)-Cleroda-3,14-dien-13-ol, 17,19-Dinor-8.beta.H-labda-3,14-dien-13-ol, 5,9-dimethyl-, (-)-, (S)-3-Methyl-5-((1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl)pent-1-en-3-ol |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | C=CCCCCC)CC)CCCC6CCC=C6C))))))C))))))))O)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Sagittaria sagittifolia (arrowhead). 18-Deoxysagittarol is found in root vegetables. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | YBDUXZKWDIUNSG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 18-Deoxysagittarol, kolavelool |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, CO |
| Compound Name | 18-Deoxysagittarol |
| Kingdom | Organic compounds |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O/c1-7-18(4,21)13-14-20(6)16(3)11-12-19(5)15(2)9-8-10-17(19)20/h7,9,16-17,21H,1,8,10-14H2,2-6H3 |
| Smiles | CC1CCC2(C(C1(C)CCC(C)(C=C)O)CCC=C2C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Colensane and clerodane diterpenoids |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hardwickia Mannii (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Kingiodendron Pinnatum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042114