Epimedin-A
PubChem CID: 53486399
Connections displayed (default: 10).
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| Compound Synonyms | Epimedin-A, DTXSID40704898, AKOS025402177, AC-6039 |
|---|---|
| Topological Polar Surface Area | 304.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1470.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C40H52O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKOVXNDIKBDKAA-OIAFWOJHSA-N |
| Fcsp3 | 0.575 |
| Logs | -3.174 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.45 |
| Compound Name | Epimedin-A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 836.31 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.31 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 836.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.493767366101699 |
| Inchi | InChI=1S/C40H52O19/c1-15(2)5-10-20-22(55-23-11-18(13-41)27(45)31(49)28(23)46)12-21(43)25-30(48)37(35(57-36(20)25)17-6-8-19(53-4)9-7-17)58-40-38(33(51)26(44)16(3)54-40)59-39-34(52)32(50)29(47)24(14-42)56-39/h5-9,12,16,18,23-24,26-29,31-34,38-47,49-52H,10-11,13-14H2,1-4H3/t16-,18+,23+,24+,26-,27+,28-,29+,31-,32-,33+,34+,38+,39-,40-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@@H]4C[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Koreanum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Alnus Glutinosa (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Caryopteris Glutinosa (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornum (Plant) Rel Props:Source_db:npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Epimedium Davidii (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Epimedium Wanshanense (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Reference: - 20. Outgoing r'ship
FOUND_INto/from Litsea Glutinosa (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Nepeta Glutinosa (Plant) Rel Props:Reference: - 22. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Salvia Glutinosa (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Swinglea Glutinosa (Plant) Rel Props:Reference: