Identification

PhytoHub ID
PHUB000254
Name
Paradisin A
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-oxofuro[3,2-g]chromen-4-yl}oxy)oct-6-en-2-yl]oxy}-3,7-dimethyloct-2-en-1-yl]oxy}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

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
75.85082726544258
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.522748409479677
pKa (strongest acidic)
13.83195668016656
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Taxonomy

Family
Polyphenols
Class
Coumarins and Furanocoumarins
Sub-class
Not Available

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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