Akhdartriol
precursor
Showing entry for Akhdartriol
Identification
- PhytoHub ID
- PHUB002076
- Name
- Akhdartriol
- Systematic Name
- Not Available
- Synonyms
- Pimar-15-ene-8,11,18-triol
- CAS Number
- Not Available
- Average Mass
- 322.489
- Monoisotopic Mass
- 322.250794955
- Chemical Formula
- C20H34O3
- IUPAC Name
- (2S,4R,4bS,8S,10aR)-2-ethenyl-8-(hydroxymethyl)-2,4b,8-trimethyl-tetradecahydrophenanthrene-4,10a-diol
- InChI Key
- XZOKOJUOYUVAJC-BZCCYEEASA-N
- InChI Identifier
InChI=1S/C20H34O3/c1-5-17(2)11-14(22)16-19(4)9-6-8-18(3,13-21)15(19)7-10-20(16,23)12-17/h5,14-16,21-23H,1,6-13H2,2-4H3/t14-,15?,16?,17+,18-,19+,20-/m1/s1
- SMILES
C[C@@]1(C[C@@H](O)C2[C@@]3(C)CCC[C@](C)(CO)C3CC[C@@]2(O)C1)C=C
- Structure
Structure for Akhdartriol
Calculated Properties
- Solubility (ALOGPS)
- 9.05e-02 g/l
- LogS (ALOGPS)
- -3.55
- LogP (ALOGPS)
- 2.54
- Hydrogen Acceptors
- 3
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 2
- Polar Surface Area
- 60.69
- Refractivity
- 92.71809999999999
- Polarizability
- 37.992392113279806
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -1.227506665539833
- pKa (strongest acidic)
- 14.277162692769446
- Number of Rings
- 3
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
External Links
- PubChem
- 185305
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", "Secondary 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", "Secondary 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