precursor

Showing entry for Miyabenol C

Identification

PhytoHub ID
PHUB000342
Name
Miyabenol C
Synonyms
Not Available
CAS Number
Not Available
Average Mass
680.709
Monoisotopic Mass
680.20463261
Chemical Formula
C42H32O9
IUPAC Name
5-{6-hydroxy-4-[(2S,3S)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
InChI Key
RKFYYCKIHVEWHX-ZSIDMBOMSA-N
InChI Identifier
InChI=1S/C42H32O9/c43-27-9-2-22(3-10-27)1-4-25-15-32(48)20-35-37(25)40(42(50-35)24-7-13-29(45)14-8-24)34-19-33(49)21-36-39(34)38(26-16-30(46)18-31(47)17-26)41(51-36)23-5-11-28(44)12-6-23/h1-21,38,40-49H/b4-1+/t38?,40-,41?,42+/m0/s1
SMILES
OC1=CC=C(\C=C\C2=C3[C@@H]([C@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
Structure
MOLSDFPDBSMILESInChI

Calculated Properties

Solubility (ALOGPS)
1.10e-03 g/l
LogS (ALOGPS)
-5.79
LogP (ALOGPS)
5.95
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
160.07
Refractivity
192.62349999999998
Polarizability
70.85821732333542
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.904847081821337
pKa (strongest acidic)
8.42129146856062
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Taxonomy

Family
Polyphenols
Class
Stilbenes
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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