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

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

Metabolism

No metabolism information available

Back