2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone

Identification

PhytoHub ID
PHUB002091
Name
2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.3
Monoisotopic Mass
272.104858995
Chemical Formula
C16H16O4
IUPAC Name
5C-aglycone
InChI Key
ALLYVKRLOHDVKI-UHFFFAOYNA-N
InChI Identifier
InChI=1/C16H16O4/c1-9(16(19)20)7-8-11-10(2)14(17)12-5-3-4-6-13(12)15(11)18/h3-6,9H,7-8H2,1-2H3,(H,19,20)
SMILES
CC(CCC1=C(C)C(=O)C2=C(C=CC=C2)C1=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.76e-02 g/l
LogS (ALOGPS)
-3.61
LogP (ALOGPS)
2.38
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
71.44
Refractivity
74.9403
Polarizability
28.602134297758955
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.215270896918987
pKa (strongest acidic)
3.9053555081283307
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
PhylloquinoneTerpenoidsDiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Phylloquinone 2-methyl-3-(3'-3'-carboxymethylpropyl)-1,4-naphthoquinonehumanurinehost metabolismC16H16O4272.104858995 Publications
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