CID 44259076
PubChem CID: 44259076
Connections displayed (default: 10).
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| Compound Synonyms | LMPK12112025 |
|---|---|
| Topological Polar Surface Area | 326.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4S,6S)-6-[(2S,3S,5S)-5-acetyloxy-3-hydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C43H54O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNAXSPPRLXJPMK-GTEYHNSHSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -4.057 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.473 |
| Compound Name | CID 44259076 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.311 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.311 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 922.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.744728446153851 |
| Inchi | InChI=1S/C43H54O22/c1-16(2)7-12-22-24(60-41-33(53)31(51)28(48)25(14-44)61-41)13-23(47)27-30(50)39(37(63-38(22)27)20-8-10-21(56-6)11-9-20)64-43-35(55)40(36(17(3)58-43)59-19(5)46)65-42-34(54)32(52)29(49)26(62-42)15-57-18(4)45/h7-11,13,17,25-26,28-29,31-36,40-44,47-49,51-55H,12,14-15H2,1-6H3/t17?,25?,26?,28-,29-,31+,32+,33?,34?,35+,36+,40?,41-,42+,43+/m1/s1 |
| Smiles | CC1[C@@H](C([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(O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6C([C@H]([C@@H](C(O6)COC(=O)C)O)O)O)OC(=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Acuminatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Epimedium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients