Identification

PhytoHub ID
PHUB000003
Name
Atractyligenin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
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][[email protected]]12CC[[email protected]@]34C[[email protected]@H](CC[[email protected]@]3([H])[[email protected]]1(C)C[[email protected]](O)C[[email protected]]2C(O)=O)C(=C)[[email protected]@H]4O
Structure

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 Precursor

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

No spectra information available

Food Sources

NameGroup
CoffeeCoffee and coffee products PublicationsShow
Robusta coffeeCoffee and coffee products PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back