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
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
External Links
No external links
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