Sagittariol
PubChem CID: 101603339
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| Compound Synonyms | Sagittariol, CHEBI:170117, 5-[5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | OCC=CCCCC6C)CCCC6C)CCCC=C))O)C)))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of Sagittaria sagittifolia (arrowhead). Sagittariol is found in root vegetables. |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[5-(hydroxymethyl)-1,2,4a-trimethyl-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 | 4.4 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | VAQFTHFEFSWPGQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Synonyms | Sagittariol, sagittariol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CC=C(C)C, CO |
| Compound Name | Sagittariol |
| Kingdom | Organic compounds |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| 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/C20H34O2/c1-6-18(3,22)12-13-19(4)15(2)10-11-20(5)16(14-21)8-7-9-17(19)20/h6,8,15,17,21-22H,1,7,9-14H2,2-5H3 |
| Smiles | CC1CCC2(C(C1(C)CCC(C)(C=C)O)CCC=C2CO)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 Sagittaria Sagittifolia (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Sagittaria Trifolia (Plant) Rel Props:Reference:ISBN:9780387706375