Identification

PhytoHub ID
PHUB002104
Name
testM
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
278.304
Monoisotopic Mass
278.11542368
Chemical Formula
C15H18O5
IUPAC Name
11β,13-dihydrolactucin
InChI Key
ZHZZKRDEPZMPLJ-WLVQVHLUSA-N
InChI Identifier
InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,7,9,12-14,16-17H,3,5H2,1-2H3/t7-,9-,12+,13-,14-/m0/s1
SMILES
[H][[email protected]]12OC(=O)[[email protected]@H](C)[[email protected]]1([H])[[email protected]@H](O)CC(C)=C1C(=O)C=C(CO)[[email protected]]21[H]
Structure

Calculated Properties

Solubility (ALOGPS)
3.89e+00 g/l
LogS (ALOGPS)
-1.86
LogP (ALOGPS)
-0.19
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
1
Polar Surface Area
83.83
Refractivity
72.0617
Polarizability
28.76242715380421
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.7605588236894016
pKa (strongest acidic)
14.547117109329545
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Spectra

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
testttttestCereals and cereal products PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
testttt testMhumanplasmaunknown1h-3h20-50 nmol/LNot AvailableC15H18O5278.11542368 Detailed Intervention Studies Publications

Inter-Individual Variations Metabolism

PrecursorMetaboliteEffectValue
testttt testMAgeNot studied
testttt testMHealth-StatusNo effect
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