Identification

PhytoHub ID
PHUB000134
Name
Lactupicrin
Systematic Name
Not Available
Synonyms
  • Intibin
CAS Number
Not Available
Average Mass
410.422
Monoisotopic Mass
410.136553048
Chemical Formula
C23H22O7
IUPAC Name
(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-2H,3H,3aH,4H,5H,7H,9aH,9bH-azuleno[4,5-b]furan-4-yl 2-(4-hydroxyphenyl)acetate
InChI Key
UMVSOHBRAQTGQI-XGARDCMYSA-N
InChI Identifier
InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
SMILES
CC1=C2[[email protected]@H]([[email protected]]3OC(=O)C(=C)[[email protected]@H]3[[email protected]](C1)OC(=O)CC1=CC=C(O)C=C1)C(CO)=CC2=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.77e-02 g/l
LogS (ALOGPS)
-3.67
LogP (ALOGPS)
1.99
Hydrogen Acceptors
5
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
110.13
Refractivity
107.7194
Polarizability
42.28000661833716
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7605641572173
pKa (strongest acidic)
9.496422100642308
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
Sesquiterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Phenols
Super-class
Benzenoids
Sub-class
1-hydroxy-2-unsubstituted benzenoids
Direct Parent Name
1-hydroxy-2-unsubstituted benzenoids
Alternative Parent Names
["Benzene and substituted derivatives", "Dicarboxylic acids and derivatives", "Enoate esters", "Gamma butyrolactones", "Hydrocarbon derivatives", "Ketones", "Organic oxides", "Oxacyclic compounds", "Primary alcohols", "Tetrahydrofurans"]
External Descriptor Annotations
["Guaianolide", "sesquiterpene lactone"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alcohol", "Alpha,beta-unsaturated carboxylic ester", "Aromatic heteropolycyclic compound", "Carbonyl group", "Carboxylic acid derivative", "Carboxylic acid ester", "Dicarboxylic acid or derivatives", "Enoate ester", "Gamma butyrolactone", "Hydrocarbon derivative", "Ketone", "Lactone", "Monocyclic benzene moiety", "Organic oxide", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Primary alcohol", "Tetrahydrofuran"]

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
ChicoryVegetables, Root vegetables PublicationsShow
LettuceVegetables, Leaf vegetables PublicationsShow

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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