(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-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 127040829
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| Compound Synonyms | CHEMBL3742210 |
|---|---|
| Topological Polar Surface Area | 332.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C40H43NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PAOLVMJANJOEAB-VDMXJAPZSA-N |
| Fcsp3 | 0.375 |
| Logs | -2.367 |
| Rotatable Bond Count | 14.0 |
| Logd | 0.169 |
| 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-hydroxy-3-methoxyphenyl)prop-2-enoyl]-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 857.238 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 857.238 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 857.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.342440855737708 |
| Inchi | InChI=1S/C40H43NO20/c1-56-26-11-18(3-7-23(26)44)4-8-30(47)41-20-14-27(25(46)13-19(20)12-21(41)38(54)55)58-39-36(53)34(51)33(50)29(60-39)16-57-40-37(35(52)32(49)28(15-42)59-40)61-31(48)9-5-17-2-6-22(43)24(45)10-17/h2-11,13-14,21,28-29,32-37,39-40,42-46,49-53H,12,15-16H2,1H3,(H,54,55)/b8-4+,9-5+/t21-,28+,29+,32+,33+,34-,35-,36+,37+,39+,40+/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)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)O)O)O)O)C(=O)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