Identification

PhytoHub ID
PHUB000256
Name
Paradisin C
Synonyms
Not Available
CAS Number
Not Available
Average Mass
726.819
Monoisotopic Mass
726.304012301
Chemical Formula
C42H46O11
IUPAC Name
4-{[(2E)-5-(4'-{[(2E)-6,7-dihydroxy-3,7-dimethyloct-2-en-1-yl]oxy}-5,5-dimethylspiro[1,3-dioxolane-2,7'-furo[3,2-g]chromene]-4-yl)-3-methylpent-2-en-1-yl]oxy}furo[3,2-g]chromen-7-one
InChI Key
XJFYVHQSQCXVIW-LVSXPEEVSA-N
InChI Identifier
InChI=1S/C42H46O11/c1-25(7-10-35(43)40(3,4)45)14-19-49-39-28-13-18-42(51-34(28)24-32-30(39)17-22-47-32)52-36(41(5,6)53-42)11-8-26(2)15-20-48-38-27-9-12-37(44)50-33(27)23-31-29(38)16-21-46-31/h9,12-18,21-24,35-36,43,45H,7-8,10-11,19-20H2,1-6H3/b25-14+,26-15+
SMILES
C\C(CCC(O)C(C)(C)O)=C/COC1=C2C=COC2=CC2=C1C=CC1(OC(CC\C(C)=C\COC3=C4C=COC4=CC4=C3C=CC(=O)O4)C(C)(C)O1)O2
Structure

Calculated Properties

Solubility (ALOGPS)
5.85e-03 g/l
LogS (ALOGPS)
-5.09
LogP (ALOGPS)
6.59
Hydrogen Acceptors
8
Hydrogen Donors
2
Rotatable Bond Count
13
Polar Surface Area
139.19000000000003
Refractivity
200.44790000000003
Polarizability
80.27941008052535
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.5145273014059124
pKa (strongest acidic)
13.842452032303402
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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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