precursor

Showing entry for Orientin

Identification

PhytoHub ID
PHUB002532
Name
Orientin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
28608-75-5
Average Mass
448.38
Monoisotopic Mass
448.100561464
Chemical Formula
C21H20O11
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
InChI Key
PLAPMLGJVGLZOV-VPRICQMDSA-N
InChI Identifier
InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2/t14-,17-,18+,19-,21+/m1/s1
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C(O)C=C(O)C2=C1OC(=CC2=O)C1=CC=C(O)C(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.18e+00 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
0.34
Hydrogen Acceptors
11
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
197.36999999999998
Refractivity
108.01310000000002
Polarizability
42.34627689238468
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9791926292654134
pKa (strongest acidic)
6.172660635500586
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
Rooibos teaBeverages, Non-alcoholic 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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