precursor

Showing entry for Paradisin B

Identification

PhytoHub ID
PHUB000260
Name
Paradisin B
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
708.804
Monoisotopic Mass
708.293447617
Chemical Formula
C42H44O10
IUPAC Name
4-{[(2E)-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-dimethylocta-2,7-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
InChI Key
ZXUKAZPCOMPMHC-CXLQOVKTSA-N
InChI Identifier
InChI=1S/C42H44O10/c1-25(2)32(11-7-26(3)15-19-48-40-28-9-13-38(44)50-35(28)23-33-30(40)17-21-46-33)52-42(5,6)37(43)12-8-27(4)16-20-49-41-29-10-14-39(45)51-36(29)24-34-31(41)18-22-47-34/h9-10,13-18,21-24,32,37,43H,1,7-8,11-12,19-20H2,2-6H3/b26-15+,27-16-
SMILES
CC(=C)C(CC\C(C)=C\COC1=C2C=COC2=CC2=C1C=CC(=O)O2)OC(C)(C)C(O)CC\C(C)=C/COC1=C2C=COC2=CC2=C1C=CC(=O)O2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.97e-03 g/l
LogS (ALOGPS)
-5.38
LogP (ALOGPS)
6.98
Hydrogen Acceptors
6
Hydrogen Donors
1
Rotatable Bond Count
16
Polar Surface Area
126.80000000000003
Refractivity
198.82790000000003
Polarizability
77.41363049204172
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.5229141251819622
pKa (strongest acidic)
13.99981695696102
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

Back