Aescuflavoside
PubChem CID: 11400338
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| Compound Synonyms | Aescuflavoside, 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 3-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)-3-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl)oxy-5,7-dihydroxy-2-(4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one, CHEMBL474659, 461432-92-8 |
|---|---|
| Topological Polar Surface Area | 404.0 |
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -4.6 |
| Molecular Formula | C38H48O25 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PSMWEUGAGOGDBM-GARDDLFLSA-N |
| Fcsp3 | 0.6052631578947368 |
| Logs | -3.208 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.813 |
| Compound Name | Aescuflavoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.248 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.248 |
| Hydrogen Bond Acceptor Count | 25.0 |
| Molecular Weight | 904.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.635553907936514 |
| Inchi | InChI=1S/C38H48O25/c1-10-21(44)26(49)30(53)35(57-10)56-9-19-24(47)28(51)34(63-36-29(52)22(45)15(43)8-55-36)38(61-19)62-33-25(48)20-14(42)5-12(40)6-17(20)58-32(33)11-2-3-13(41)16(4-11)59-37-31(54)27(50)23(46)18(7-39)60-37/h2-6,10,15,18-19,21-24,26-31,34-47,49-54H,7-9H2,1H3/t10-,15+,18+,19+,21-,22-,23+,24+,26+,27-,28-,29+,30+,31+,34+,35+,36-,37+,38-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aesculus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all