precursor

Showing entry for (-)-Phaseollin

Identification

PhytoHub ID
PHUB001710
Name
(-)-Phaseollin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
322.36
Monoisotopic Mass
322.12050906
Chemical Formula
C20H18O4
IUPAC Name
(2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.0^{2,11}.0^{5,10}.0^{14,19}]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
InChI Key
LWTDZKXXJRRKDG-KXBFYZLASA-N
InChI Identifier
InChI=1S/C20H18O4/c1-20(2)8-7-14-16(24-20)6-5-12-15-10-22-17-9-11(21)3-4-13(17)19(15)23-18(12)14/h3-9,15,19,21H,10H2,1-2H3/t15-,19-/m0/s1
SMILES
[H][C@@]12COC3=C(C=CC(O)=C3)[C@]1([H])OC1=C2C=CC2=C1C=CC(C)(C)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
7.00e-03 g/l
LogS (ALOGPS)
-4.66
LogP (ALOGPS)
4.14
Hydrogen Acceptors
4
Hydrogen Donors
1
Rotatable Bond Count
0
Polar Surface Area
47.92
Refractivity
90.99130000000001
Polarizability
34.65919066005638
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.422821909752098
pKa (strongest acidic)
9.420753775266402
Number of Rings
5
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Miscellaneous polyphenols
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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