Identification

PhytoHub ID
PHUB000116
Name
Deoxylactucin (8-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
260.289
Monoisotopic Mass
260.104858995
Chemical Formula
C15H16O4
IUPAC Name
8-deoxylactucin
InChI Key
NIYXMGSLECQTQT-BPNCWPANSA-N
InChI Identifier
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1
SMILES
CC1=C2[[email protected]@H]([[email protected]]3OC(=O)C(=C)[[email protected]@H]3CC1)C(CO)=CC2=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.05e+00 g/l
LogS (ALOGPS)
-2.39
LogP (ALOGPS)
0.99
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
63.60000000000001
Refractivity
70.2944
Polarizability
27.15525667867124
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7605630390411546
pKa (strongest acidic)
14.95496675496315
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Lactones
Super-class
Organoheterocyclic compounds
Sub-class
Gamma butyrolactones
Direct Parent Name
Gamma butyrolactones
Alternative Parent Names
["Enoate esters", "Hydrocarbon derivatives", "Ketones", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxacyclic compounds", "Primary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
["Guaianolide", "sesquiterpene lactone"]
Substituent Names
["Alcohol", "Aliphatic heteropolycyclic compound", "Alpha,beta-unsaturated carboxylic ester", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Enoate ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tetrahydrofuran"]

Spectra

No spectra information available

Food Sources

NameGroup
ChicoryVegetables, Root vegetables PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

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