ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID: 52944072
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1272141 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | n.a. |
| Iupac Name | ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BEPOTAUCBSWOPK-KHYDEXNFSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -4.195 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.265 |
| Compound Name | ethyl (2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 490.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 490.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 490.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.238671114285715 |
| Inchi | InChI=1S/C23H22O12/c1-2-32-22(31)21-19(29)18(28)20(30)23(35-21)33-10-6-13(26)17-14(27)8-15(34-16(17)7-10)9-3-4-11(24)12(25)5-9/h3-8,18-21,23-26,28-30H,2H2,1H3/t18-,19-,20+,21-,23+/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Tanguticum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Dracocephalum Foetidum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Dracocephalum Heterophyllum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Dracocephalum Kotschyi (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Dracocephalum Modavicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Dracocephalum Moldavicum (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Dracocephalum Rupestre (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Dracocephalum Ruyschiana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Dracocephalum Stamineum (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Dracocephalum Stramonium (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Dracocephalum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Reference: