Theasinensin A
precursor
Showing entry for Theasinensin A
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
External Links
- ChEBI
- 9518
- PubChem
- 442543
- Chemistry Dashboard
- DTXSID50331871
- Phenol-Explorer
- 777
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
Theasinensin A