precursor

Showing entry for Paradisin A

Identification

PhytoHub ID
PHUB000254
Name
Paradisin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
726.819
Monoisotopic Mass
726.304012301
Chemical Formula
C42H46O11
IUPAC Name
4-{[(2E)-7-hydroxy-6-{[(6Z)-3-hydroxy-2,6-dimethyl-8-({7-oxo-7H-furo[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
InChI Key
AGWWNHLHAZTYCS-WFOJNGAISA-N
InChI Identifier
InChI=1S/C42H46O11/c1-25(15-19-49-39-27-9-13-37(44)51-33(27)23-31-29(39)17-21-47-31)7-11-35(43)42(5,6)53-36(41(3,4)46)12-8-26(2)16-20-50-40-28-10-14-38(45)52-34(28)24-32-30(40)18-22-48-32/h9-10,13-18,21-24,35-36,43,46H,7-8,11-12,19-20H2,1-6H3/b25-15-,26-16+
SMILES
C\C(CCC(O)C(C)(C)OC(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)C(C)(C)O)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.26e-03 g/l
LogS (ALOGPS)
-5.14
LogP (ALOGPS)
6.58
Hydrogen Acceptors
7
Hydrogen Donors
2
Rotatable Bond Count
16
Polar Surface Area
147.03
Refractivity
200.73250000000004
Polarizability
75.83141918629953
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.522748409479677
pKa (strongest acidic)
13.831956680166563
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Coumarins and Furanocoumarins
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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