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
lactupicrin
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

Spectra

No spectra information available

Food Sources

NameGroup
ChicoryVegetables, Root vegetables PublicationsShow
LettuceVegetables, Leaf vegetables 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

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