precursor

Showing entry for Rheumlhasol A

Identification

PhytoHub ID
PHUB001569
Name
Rheumlhasol A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
678.737
Monoisotopic Mass
678.225368055
Chemical Formula
C43H34O8
IUPAC Name
5-[(2R,3S)-5-[(1Z)-2-[1-(3,5-dihydroxyphenyl)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-5-yl]ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
InChI Key
FIVYPMMOJFDIJA-GLIQVXICSA-N
InChI Identifier
InChI=1S/C43H34O8/c44-30-8-4-25(5-9-30)36-20-27-13-24(15-38(50)42(27)40(36)28-16-32(46)21-33(47)17-28)2-1-23-3-12-39-37(14-23)41(29-18-34(48)22-35(49)19-29)43(51-39)26-6-10-31(45)11-7-26/h1-19,21-22,36,40-41,43-50H,20H2/b2-1-/t36?,40?,41-,43-/m0/s1
SMILES
OC1=CC=C(C=C1)C1CC2=C(C1C1=CC(O)=CC(O)=C1)C(O)=CC(\C=C/C1=CC=C3O[C@H]([C@H](C3=C1)C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1)=C2
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.43e-04 g/l
LogS (ALOGPS)
-6.10
LogP (ALOGPS)
6.09
Hydrogen Acceptors
8
Hydrogen Donors
7
Rotatable Bond Count
6
Polar Surface Area
150.84
Refractivity
196.16969999999995
Polarizability
72.20316461824589
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.8901667238854865
pKa (strongest acidic)
8.744945708440515
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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