precursor

Showing entry for Miyabenol C

Identification

PhytoHub ID
PHUB000342
Name
Miyabenol C
Systematic Name
Not Available
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-[(1E)-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
Similar Structures

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
70.6890349509129
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.904847081821337
pKa (strongest acidic)
8.42129146856062
Number of Rings
8
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
2-arylbenzofuran flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
2-arylbenzofuran flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "1-phenylcoumarans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Resorcinols", "Stilbenes", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-phenylcoumaran", "2-arylbenzofuran flavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Coumaran", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0101059000-d2613ef3a8f103e5ca3b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0313094000-858a2081637c2478b2d62017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-114i-0613892000-cc97bd01b56cf42eac1d2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0000009000-32a294b1ed274df5cd352017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0102019000-b651df6ba4e37a451f2b2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-7245269000-143ba155d4916c91e5462017-06-28View Spectrum

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

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