(Epicatechin-(4beta->8))5-epicatechin
PubChem CID: 16129623
Connections displayed (default: 10).
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| Compound Synonyms | [Epicatechin-(4beta->8)]5-epicatechin, 88847-05-6, Cinnamtannin A4, Cinnamtannin III, CHEBI:10150, [Epicatechin(4b->8)]5-epicatechin, (Epicatechin(4b->8))5-epicatechin, (Epicatechin-(4b->8))5-epicatechin, [Epicatechin-(4b->8)]5-epicatechin, (Epicatechin-(4I2->8))5-epicatechin, [Epicatechin-(4I2->8)]5-epicatechin, (Epicatechin-(4beta->8))5-epicatechin, SCHEMBL6861918, CHEBI:81230, DTXSID20583143, PUBCHEM_16129623, LMPK12030007, Epicatechin-(4beta->8)5-epicatechin |
|---|---|
| Topological Polar Surface Area | 662.0 |
| Hydrogen Bond Donor Count | 30.0 |
| Inchi Key | UUOWTYGESRVWCF-WKWFDMPLSA-N |
| Rotatable Bond Count | 11.0 |
| Synonyms | [Epicatechin-(4b->8)]5-epicatechin, [Epicatechin-(4beta->8)]5-epicatechin, [Epicatechin-(4β->8)]5-epicatechin, [Epicatechin(4b->8)]5-epicatechin, [Epicatechin(4b->8)]5epicatechin, Cinnamtannin A4, Cinnamtannin III, Epicatechin-(4beta->8)5-epicatechin, Cinnamtannin a4 |
| Heavy Atom Count | 126.0 |
| Compound Name | (Epicatechin-(4beta->8))5-epicatechin |
| Kingdom | Organic compounds |
| Description | Isolated from the bark of Cinnamomum cassia (Chinese cinnamon). Cinnamtannin III is found in chinese cinnamon and herbs and spices. |
| Exact Mass | 1730.4 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1730.4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 3610.0 |
| Hydrogen Bond Acceptor Count | 36.0 |
| Molecular Weight | 1731.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 17.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Total Bond Stereocenter Count | 0.0 |
| Class | Flavonoids |
| Inchi | InChI=1S/C90H74O36/c91-33-19-48(105)60-59(20-33)121-81(28-2-8-36(93)43(100)14-28)75(116)70(60)62-50(107)23-52(109)64-72(77(118)83(123-87(62)64)30-4-10-38(95)45(102)16-30)66-54(111)25-56(113)68-74(79(120)85(125-89(66)68)32-6-12-40(97)47(104)18-32)69-57(114)26-55(112)67-73(78(119)84(126-90(67)69)31-5-11-39(96)46(103)17-31)65-53(110)24-51(108)63-71(76(117)82(124-88(63)65)29-3-9-37(94)44(101)15-29)61-49(106)22-41(98)34-21-58(115)80(122-86(34)61)27-1-7-35(92)42(99)13-27/h1-20,22-26,58,70-85,91-120H,21H2/t58-,70-,71+,72-,73+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-/m1/s1 |
| Smiles | C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C(=CC(=C4[C@@H]5[C@H]([C@H](OC6=C5C(=CC(=C6[C@@H]7[C@H]([C@H](OC8=C(C(=CC(=C78)O)O)[C@@H]9[C@H]([C@H](OC1=C(C(=CC(=C91)O)O)[C@@H]1[C@H]([C@H](OC2=CC(=CC(=C12)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O |
| Xlogp | 6.2 |
| Superclass | Phenylpropanoids and polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Subclass | Biflavonoids and polyflavonoids |
| Taxonomy Direct Parent | Biflavonoids and polyflavonoids |
| Molecular Formula | C90H74O36 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:fooddb_chem_all