(2S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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: 127040827
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL3742002 |
|---|---|
| Topological Polar Surface Area | 321.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| 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)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 | 0.3 |
| Molecular Formula | C41H45NO20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVFNJGZBXLGUJG-YDKCJHBSSA-N |
| Fcsp3 | 0.3902439024390244 |
| Logs | -2.611 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.336 |
| Compound Name | (2S)-6-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-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 | 871.253 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 871.253 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 871.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.567786309677422 |
| Inchi | InChI=1S/C41H45NO20/c1-56-26-11-18(3-7-23(26)44)5-9-31(47)42-21-15-28(25(46)14-20(21)13-22(42)39(54)55)59-40-37(53)35(51)34(50)30(61-40)17-58-41-38(36(52)33(49)29(16-43)60-41)62-32(48)10-6-19-4-8-24(45)27(12-19)57-2/h3-12,14-15,22,29-30,33-38,40-41,43-46,49-53H,13,16-17H2,1-2H3,(H,54,55)/b9-5+,10-6+/t22-,29+,30+,33+,34+,35-,36-,37+,38+,40+,41+/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)OC)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