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

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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