Identification

PhytoHub ID
PHUB000289
Name
Theasinensin A
Synonyms
Not Available
CAS Number
Not Available
Average Mass
914.734
Monoisotopic Mass
914.154172735
Chemical Formula
C44H34O22
IUPAC Name
(2R,3R)-2-{6'-[(2R,3R)-5,7-dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-3,4-dihydro-2H-1-benzopyran-2-yl]-2',3',4,4',5,6-hexahydroxy-[1,1'-biphenyl]-2-yl}-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
InChI Key
YUULFXAQUWEYNP-GXAWFILRSA-N
InChI Identifier
InChI=1S/C44H34O22/c45-15-5-21(47)17-11-31(65-43(61)13-1-23(49)35(55)24(50)2-13)41(63-29(17)7-15)19-9-27(53)37(57)39(59)33(19)34-20(10-28(54)38(58)40(34)60)42-32(12-18-22(48)6-16(46)8-30(18)64-42)66-44(62)14-3-25(51)36(56)26(52)4-14/h1-10,31-32,41-42,45-60H,11-12H2/t31-,32-,41-,42-/m1/s1
SMILES
OC1=CC2=C(C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](O2)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)[C@H]2OC3=C(C[C@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)=CC(O)=C3)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.46e-01 g/l
LogS (ALOGPS)
-3.80
LogP (ALOGPS)
3.48
Hydrogen Acceptors
20
Hydrogen Donors
16
Rotatable Bond Count
8
Polar Surface Area
394.74000000000007
Refractivity
222.5688000000001
Polarizability
83.4309979525794
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.548931353691427
pKa (strongest acidic)
7.759773630754444
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Taxonomy

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavanols

Spectra

No spectra information available

Food Sources

No food source information available

Metabolism

No metabolism information available

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