2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
Showing entry for 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
Structure for 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone
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
External Links
No external links
Precursor Taxonomy
| Precursor | Family | Class | Sub-class | |
|---|---|---|---|---|
| Phylloquinone | Terpenoids | Diterpenoids | Not Available | Show Precursor |
Spectra
No spectra information available
Food Sources
Metabolism
| Precursor | Metabolite | Species | Biofluids | Origin | Formula | Monoisotopic mass | |||
|---|---|---|---|---|---|---|---|---|---|
| Phylloquinone | 2-methyl-3-(5'-carboxy-3'-methyl-2'-pentenyl)-1,4-naphthoquinone | human | urine | host metabolism | C18H18O4 | 298.12050906 | Publications |