Akhdardiol
precursor
Showing entry for Akhdardiol
Identification
- PhytoHub ID
- PHUB002074
- Name
- Akhdardiol
- Systematic Name
- Not Available
- Synonyms
- Not Available
- CAS Number
- Not Available
- Average Mass
- 306.49
- Monoisotopic Mass
- 306.255880335
- Chemical Formula
- C20H34O2
- IUPAC Name
- (1S,4aS,7S,8aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-tetradecahydrophenanthren-8a-ol
- InChI Key
- RIQATFSOVFFVRX-LPLOCXIKSA-N
- InChI Identifier
InChI=1S/C20H34O2/c1-5-17(2)11-7-16-19(4)10-6-9-18(3,14-21)15(19)8-12-20(16,22)13-17/h5,15-16,21-22H,1,6-14H2,2-4H3/t15?,16?,17-,18+,19-,20+/m0/s1
- SMILES
C[C@@]1(CCC2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C
- Structure
Structure for Akhdardiol
Calculated Properties
- Solubility (ALOGPS)
- 1.46e-03 g/l
- LogS (ALOGPS)
- -5.32
- LogP (ALOGPS)
- 3.75
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 2
- Rotatable Bond Count
- 2
- Polar Surface Area
- 40.46
- Refractivity
- 91.14739999999999
- Polarizability
- 37.15139633967783
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.07163757172309948
- pKa (strongest acidic)
- 18.592349172626022
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 13996017
Taxonomy as Food Phytochemical
- Family
- Terpenoids
- Class
- Diterpenoids
- Sub-class
- Not Available
Classyfire Taxonomy
- Kingdom Name
- Organic compounds
- Class
- Prenol lipids
- Super-class
- Lipids and lipid-like molecules
- Sub-class
- Diterpenoids
- Direct Parent Name
- Diterpenoids
- Alternative Parent Names
- ["Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Hydrophenanthrenes", "Primary alcohols", "Tertiary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Cyclic alcohol", "Diterpenoid", "Hydrocarbon derivative", "Hydrophenanthrene", "Organic oxygen compound", "Organooxygen compound", "Phenanthrene", "Pimarane diterpenoid", "Primary alcohol", "Tertiary alcohol"]
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Common oregano | Herbs and Spices | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available