(2S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127040828
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| Compound Synonyms | CHEMBL3741935 |
|---|---|
| Topological Polar Surface Area | 323.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1490.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C39H41NO19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KGXXENNCUGLFKP-GWMUTPJYSA-N |
| Fcsp3 | 0.358974358974359 |
| Logs | -2.324 |
| Rotatable Bond Count | 13.0 |
| Logd | 0.107 |
| Compound Name | (2S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.227 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.227 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 827.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.248581711864411 |
| Inchi | InChI=1S/C39H41NO19/c41-15-27-31(48)34(51)36(59-30(47)10-5-18-3-8-23(43)24(44)11-18)39(57-27)55-16-28-32(49)33(50)35(52)38(58-28)56-26-14-21-19(13-25(26)45)12-22(37(53)54)40(21)29(46)9-4-17-1-6-20(42)7-2-17/h1-11,13-14,22,27-28,31-36,38-39,41-45,48-52H,12,15-16H2,(H,53,54)/b9-4+,10-5+/t22-,27+,28+,31+,32+,33-,34-,35+,36+,38+,39+/m0/s1 |
| Smiles | C1[C@H](N(C2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)O)O)O)C(=O)/C=C/C6=CC=C(C=C6)O)C(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients