2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone

Identification

PhytoHub ID
PHUB002090
Name
2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
298.338
Monoisotopic Mass
298.12050906
Chemical Formula
C18H18O4
IUPAC Name
(4E)-4-methyl-6-(3-methyl-1,4-dioxonaphthalen-2-yl)hex-4-enoic acid
InChI Key
BCNIZSHMXASUGF-YRNVUSSQSA-N
InChI Identifier
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7+
SMILES
C\C(CCC(O)=O)=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.08e-02 g/l
LogS (ALOGPS)
-4.44
LogP (ALOGPS)
2.50
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
5
Polar Surface Area
71.44
Refractivity
84.9664
Polarizability
31.668763474154833
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.224343414575357
pKa (strongest acidic)
4.025595699192459
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-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinonehumanurinehost metabolismC18H18O4298.12050906 Publications
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