alpha-Fernenol
PubChem CID: 621134
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| Compound Synonyms | Sorghumol, alpha-Fernenol, 90582-44-8, 3-Hydroxydiploptene, a-Fernenol, 5532-41-2, Fern-7-en-3.beta.-ol, CHEBI:175450, VWYANPOOORUCFJ-UHFFFAOYSA-N, QDA58244, 3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol, (3beta)-D:C-Friedo-B':A'-neogammacer-9(11)-en-3-ol, 3-Isopropyl-3a,5a,8,8,11a,13a-hexamethyl-2,3,3a,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1H-cyclopenta[a]chrysen-9-ol # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Np Classifier Class | Fernane and Arborinane triterpenoids |
| Deep Smiles | CCCCCCC5C)CCCC6C)CC=CC6CCCC6C)CCCC6C)C))O)))))))))))))C)))))))))C |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Prenol lipids |
| Description | Alpha-fernenol, also known as 3-hydroxydiploptene or isoarborinol, is a member of the class of compounds known as triterpenoids. Triterpenoids are terpene molecules containing six isoprene units. Alpha-fernenol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Alpha-fernenol can be found in cereals and cereal products, which makes alpha-fernenol a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C2CCC2C3CCCC3CCC21 |
| Classyfire Subclass | Triterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 9.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C30H50O |
| Scaffold Graph Node Bond Level | C1=C2C3CCCCC3CCC2C2CCC3CCCC3C2C1 |
| Inchi Key | VWYANPOOORUCFJ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3beta-Arborinol, Arborinol B, Isoarborinol, Rubiarbonol B, alpha-fernenol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | alpha-Fernenol |
| Exact Mass | 426.386 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.386 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 426.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h13,19-20,22-25,31H,9-12,14-18H2,1-8H3 |
| Smiles | CC(C)C1CCC2C1(CCC3(C2(CC=C4C3CCC5C4(CCC(C5(C)C)O)C)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lathyris (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all