Assamicain C
PubChem CID: 14284588
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| Compound Synonyms | Assamicain C, (1R,2R)-1-((2S,3R)-6,8-Dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl)-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acid, (1R,2R)-1-[(2S,3R)-6,8-Dihydroxy-2-(3,4,5-trihydroxybenzoyloxy)-3-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acid |
|---|---|
| Topological Polar Surface Area | 406.0 |
| Hydrogen Bond Donor Count | 17.0 |
| Heavy Atom Count | 66.0 |
| Description | Derived from the leaves of Camellia sinensis variety assamica (Assam tea). Assamicain C is found in tea. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5,7-dihydroxy-6-[2-(3,4,5-trihydroxybenzoyl)oxy-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propyl]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Class | Flavonoids |
| Xlogp | 4.3 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Flavans |
| Molecular Formula | C44H36O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQUPFUJDKCDVAE-UHFFFAOYSA-N |
| Fcsp3 | 0.1363636363636363 |
| Rotatable Bond Count | 12.0 |
| Synonyms | 1-[5,7-Dihydroxy-3-(3,4,5-trihydroxybenzoyloxy)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-6-yl]-3-(2,4,6-trihydroxyphenyl)-1-(3,4,5-trihydroxyphenyl)propan-2-yl 3,4,5-trihydroxybenzoic acid |
| Compound Name | Assamicain C |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 916.17 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 916.17 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 916.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -7.857086363636365 |
| Inchi | InChI=1S/C44H36O22/c45-18-9-21(46)19(22(47)10-18)11-33(65-43(62)16-5-28(53)40(60)29(54)6-16)35(14-1-24(49)38(58)25(50)2-14)36-23(48)13-32-20(37(36)57)12-34(42(64-32)15-3-26(51)39(59)27(52)4-15)66-44(63)17-7-30(55)41(61)31(56)8-17/h1-10,13,33-35,42,45-61H,11-12H2 |
| Smiles | C1C(C(OC2=C1C(=C(C(=C2)O)C(C3=CC(=C(C(=C3)O)O)O)C(CC4=C(C=C(C=C4O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)C6=CC(=C(C(=C6)O)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Catechin gallates |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all