precursor

Showing entry for Rheumlhasol B

Identification

PhytoHub ID
PHUB001570
Name
Rheumlhasol B
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-[(1E)-2-[(2R,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl}benzene-1,3-diol
InChI Key
ILKUAMNCIPRCGT-DHLZJISCSA-N
InChI Identifier
InChI=1S/C42H32O9/c43-28-8-4-24(5-9-28)41-38(26-16-30(45)20-31(46)17-26)34-13-22(3-12-36(34)50-41)1-2-23-14-35(49)40-37(15-23)51-42(25-6-10-29(44)11-7-25)39(40)27-18-32(47)21-33(48)19-27/h1-21,38-39,41-49H/b2-1+/t38-,39?,41-,42?/m0/s1
SMILES
OC1=CC=C(C=C1)[C@@H]1OC2=CC=C(\C=C\C3=CC4=C(C(C(O4)C4=CC=C(O)C=C4)C4=CC(O)=CC(O)=C4)C(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.53e-04 g/l
LogS (ALOGPS)
-5.85
LogP (ALOGPS)
6.05
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
160.07
Refractivity
192.62350000000004
Polarizability
72.28444581760672
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.8901679368605
pKa (strongest acidic)
8.547638019277354
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
rhubarb rootVegetables, Root vegetables PublicationsShow

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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