[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-2-carboxylate
PubChem CID: 163004486
Connections displayed (default: 10).
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| Topological Polar Surface Area | 227.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-2-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.3 |
| Molecular Formula | C35H35NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAQGTRMFWIXOKL-KSIMLUOHSA-N |
| Fcsp3 | 0.3714285714285714 |
| Logs | -5.619 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.34 |
| Compound Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[4-[(2S)-7-hydroxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 1H-indole-2-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 693.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 693.206 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 693.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.616779600000003 |
| Inchi | InChI=1S/C35H35NO14/c37-14-27-28(40)29(41)30(50-34-31(42)35(44,16-46-34)15-45-32(43)23-11-18-3-1-2-4-22(18)36-23)33(49-27)47-20-8-5-17(6-9-20)25-13-24(39)21-10-7-19(38)12-26(21)48-25/h1-12,25,27-31,33-34,36-38,40-42,44H,13-16H2/t25-,27+,28+,29-,30+,31-,33+,34-,35+/m0/s1 |
| Smiles | C1[C@H](OC2=C(C1=O)C=CC(=C2)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@](CO5)(COC(=O)C6=CC7=CC=CC=C7N6)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients