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

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

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 Online Resources

No spectra information available

Food Sources

NameGroup
Common oreganoHerbs and Spices PublicationsShow

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

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