(2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127039190
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| Compound Synonyms | CHEMBL3741158 |
|---|---|
| Topological Polar Surface Area | 365.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C37H47NO22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YLLJTKDXKYISGG-GPPHRLBBSA-N |
| Fcsp3 | 0.5675675675675675 |
| Logs | -2.1 |
| Rotatable Bond Count | 13.0 |
| Logd | -1.001 |
| Compound Name | (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 857.259 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 857.259 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 857.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.975561600000004 |
| Inchi | InChI=1S/C37H47NO22/c1-54-20-6-13(2-4-18(20)56-36-32(50)29(47)26(44)22(11-40)59-36)3-5-24(42)38-15-9-19(17(41)8-14(15)7-16(38)34(52)53)57-37-33(51)30(48)27(45)23(60-37)12-55-35-31(49)28(46)25(43)21(10-39)58-35/h2-6,8-9,16,21-23,25-33,35-37,39-41,43-51H,7,10-12H2,1H3,(H,52,53)/b5-3+/t16-,21+,22+,23+,25+,26+,27+,28-,29-,30-,31+,32+,33+,35+,36+,37+/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)N2[C@@H](CC3=CC(=C(C=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)C(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients