Identification

PhytoHub ID
PHUB000133
Name
Lactucin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
276.288
Monoisotopic Mass
276.099773615
Chemical Formula
C15H16O5
IUPAC Name
4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-2,7-dione
InChI Key
VJQAFLAZRVKAKM-UHFFFAOYNA-N
InChI Identifier
InChI=1/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3
SMILES
CC1=C2C(C3OC(=O)C(=C)C3C(O)C1)C(CO)=CC2=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.84e+00 g/l
LogS (ALOGPS)
-1.61
LogP (ALOGPS)
-0.28
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
83.83000000000001
Refractivity
71.86509999999998
Polarizability
27.88567208504992
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.760564152181555
pKa (strongest acidic)
14.501448515250594
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

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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