Atractyligenin
precursor
Showing entry for Atractyligenin
Identification
- PhytoHub ID
- PHUB000003
- Name
- Atractyligenin
- Systematic Name
- Not Available
- Synonyms
- 2,15-Dihydroxy-18-nor-16-kauren-19-oic acid
- CAS Number
- 10391-47-6
- Average Mass
- 320.429
- Monoisotopic Mass
- 320.198759382
- Chemical Formula
- C19H28O4
- IUPAC Name
- (1R,4R,5R,7R,9R,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5-carboxylic acid
- InChI Key
- YRHWUYVCCPXYMB-JIMOHSCASA-N
- InChI Identifier
InChI=1S/C19H28O4/c1-10-11-3-4-15-18(2)9-12(20)7-13(17(22)23)14(18)5-6-19(15,8-11)16(10)21/h11-16,20-21H,1,3-9H2,2H3,(H,22,23)/t11-,12-,13-,14-,15+,16+,18-,19-/m1/s1
- SMILES
[H][C@]12CC[C@@]34C[C@@H](CC[C@@]3([H])[C@]1(C)C[[email protected]](O)C[[email protected]]2C(O)=O)C(=C)[C@@H]4O
- Structure
Structure for Atractyligenin
Calculated Properties
- Solubility (ALOGPS)
- 7.44e-01 g/l
- LogS (ALOGPS)
- -2.63
- LogP (ALOGPS)
- 1.80
- Hydrogen Acceptors
- 4
- Hydrogen Donors
- 3
- Rotatable Bond Count
- 1
- Polar Surface Area
- 77.76
- Refractivity
- 85.89359999999999
- Polarizability
- 35.27038755339431
- Formal Charge
- 0
- Physiological Charge
- -1
- pKa (strongest basic)
- -0.7380403608206755
- pKa (strongest acidic)
- 4.586914603255659
- Number of Rings
- 4
- 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
- Kaurane diterpenoids
- Alternative Parent Names
- ["Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Secondary alcohols"]
- External Descriptor Annotations
- Not Available
- Substituent Names
- ["Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Hydrocarbon derivative", "Kaurane diterpenoid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol"]
Spectra from Online Resources
No spectra information available
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Coffee | Coffee and coffee products | Publications | Show | |
| Robusta coffee | Coffee and coffee products | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations Metabolism
No data on inter-individual variations available