Epiafzelechin-(2beta-O->7,4beta->8)-ent-epicatechin
PubChem CID: 52944435
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| Compound Synonyms | Epiafzelechin-(2beta-O->7,4beta->8)-ent-epicatechin, 135820-73-4, CHEMBL1288727, FS-10590 |
|---|---|
| Topological Polar Surface Area | 190.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,5S,6S,13S,21R)-5-(3,4-dihydroxyphenyl)-13-(4-hydroxyphenyl)-4,12,14-trioxapentacyclo[11.7.1.02,11.03,8.015,20]henicosa-2(11),3(8),9,15,17,19-hexaene-6,9,17,19,21-pentol |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C30H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXKKFADFYXJREN-VDUQXYFUSA-N |
| Fcsp3 | 0.2 |
| Logs | -3.735 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.429 |
| Compound Name | Epiafzelechin-(2beta-O->7,4beta->8)-ent-epicatechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.34253893170732 |
| Inchi | InChI=1S/C30H24O11/c31-14-4-2-13(3-5-14)30-29(38)26(24-20(36)8-15(32)9-22(24)40-30)25-23(41-30)11-18(34)16-10-21(37)27(39-28(16)25)12-1-6-17(33)19(35)7-12/h1-9,11,21,26-27,29,31-38H,10H2/t21-,26+,27-,29+,30-/m0/s1 |
| Smiles | C1[C@@H]([C@@H](OC2=C1C(=CC3=C2[C@@H]4[C@H]([C@](O3)(OC5=CC(=CC(=C45)O)O)C6=CC=C(C=C6)O)O)O)C7=CC(=C(C=C7)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ixora Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients