(4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol
PubChem CID: 5321088
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Description | Salviol is a member of the class of compounds known as diterpenoids. Diterpenoids are terpene compounds formed by four isoprene units. Salviol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Salviol can be found in common sage, which makes salviol a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PRYXPGFZVGZNBL-FPMRRHDISA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (4aS)-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-3,6-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -5.114457781818182 |
| Inchi | InChI=1S/C20H30O2/c1-12(2)15-8-13-6-7-18-19(3,4)10-14(21)11-20(18,5)16(13)9-17(15)22/h8-9,12,14,18,21-22H,6-7,10-11H2,1-5H3/t14?,18?,20-/m1/s1 |
| Smiles | CC(C)C1=C(C=C2C(=C1)CCC3[C@@]2(CC(CC3(C)C)O)C)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all