Identification

PhytoHub ID
PHUB002019
Name
3’,5’-di-C-β-glucopyranosylphloretin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
598.554
Monoisotopic Mass
598.189770395
Chemical Formula
C27H34O15
IUPAC Name
3-(4-hydroxyphenyl)-1-{2,4,6-trihydroxy-3-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl}propan-1-one
InChI Key
WAWHTTXPRUWFCZ-MWNZOLAUSA-N
InChI Identifier
InChI=1S/C27H34O15/c28-7-12-17(32)22(37)24(39)26(41-12)15-19(34)14(11(31)6-3-9-1-4-10(30)5-2-9)20(35)16(21(15)36)27-25(40)23(38)18(33)13(8-29)42-27/h1-2,4-5,12-13,17-18,22-30,32-40H,3,6-8H2/t12?,13?,17-,18-,22?,23?,24-,25-,26-,27+/m1/s1
SMILES
OCC1O[[email protected]]([[email protected]](O)C(O)[[email protected]@H]1O)C1=C(O)C(C(=O)CCC2=CC=C(O)C=C2)=C(O)C([[email protected]]2OC(CO)[[email protected]@H](O)C(O)[[email protected]]2O)=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.26e+01 g/l
LogS (ALOGPS)
-1.68
LogP (ALOGPS)
-1.08
Hydrogen Acceptors
15
Hydrogen Donors
12
Rotatable Bond Count
8
Polar Surface Area
278.28999999999996
Refractivity
139.9439
Polarizability
57.90083400352384
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649126476912081
pKa (strongest acidic)
7.123354989803098
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Precursor

Family
Polyphenols
Class
Flavonoids
Sub-class
Dihydrochalcones

Spectra

No spectra information available

Food Sources

NameGroup
KumquatFruit, Tropical fruits PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

Back