Epirobinetinidol-(4beta,8)-catechin
PubChem CID: 51042196
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| Compound Synonyms | epirobinetinidol-(4beta,8)-catechin, CHEBI:68336, (2R,2'R,3R,3'S,4R)-2'-(3,4-dihydroxyphenyl)-2-(3,4,5-trihydroxyphenyl)-3,3',4,4'-tetrahydro-2H,2'H-4,8'-bichromene-3,3',5',7,7'-pentol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-((2R,3R,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl)-3,4-dihydro-2H-chromene-3,5,7-triol, (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol, Q27136833 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 221.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Inchi Key | XTVOPCAOTUZWHN-FNIOIVQNSA-N |
| Fcsp3 | 0.2 |
| Rotatable Bond Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Compound Name | Epirobinetinidol-(4beta,8)-catechin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 578.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 578.142 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 913.0 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 578.5 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2R,3R,4R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.144818342857144 |
| Inchi | InChI=1S/C30H26O12/c31-13-2-3-14-23(8-13)41-29(12-6-20(36)26(39)21(37)7-12)27(40)24(14)25-19(35)10-17(33)15-9-22(38)28(42-30(15)25)11-1-4-16(32)18(34)5-11/h1-8,10,22,24,27-29,31-40H,9H2/t22-,24+,27+,28+,29+/m0/s1 |
| Smiles | C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C30H26O12 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyperus Papyrus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dimorphotheca Aurantiaca (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Fagus Grandifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ichthyothere Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lachnophyllum Gossypinum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Mitragyna Inermis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Neorautanenia Ficifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Othonna Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Perriera Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Pseudofumaria Lutea (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pteris Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sabal Blackburniana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Scrophularia Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Sublobatum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Strychnos Erichsonii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Swertia Pseudochinensis (Plant) Rel Props:Source_db:cmaup_ingredients