3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 53486248
Connections displayed (default: 10).
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| Compound Synonyms | AKOS025402178, AC-6041 |
|---|---|
| Topological Polar Surface Area | 313.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C38H48O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LERXNVYRGZUGCI-WDGJRNLZSA-N |
| Fcsp3 | 0.5526315789473685 |
| Logs | -3.043 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.04 |
| Compound Name | 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 824.274 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 824.274 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 824.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8269863310344876 |
| Inchi | InChI=1S/C38H48O20/c1-13(2)5-10-17-19(53-36-29(48)25(44)23(42)20(12-39)54-36)11-18(40)21-24(43)33(31(55-32(17)21)15-6-8-16(51-4)9-7-15)56-38-34(27(46)22(41)14(3)52-38)57-37-30(49)26(45)28(47)35(50)58-37/h5-9,11,14,20,22-23,25-30,34-42,44-50H,10,12H2,1-4H3/t14-,20+,22-,23+,25-,26+,27+,28+,29+,30+,34+,35+,36+,37+,38-/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]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)O)O)O)O)O)O |
| 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 Davidii (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 Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients