(2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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: 127038870
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| Compound Synonyms | CHEMBL3740445 |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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 | -2.0 |
| Molecular Formula | C30H35NO16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWVGBNVYGYKNMF-DBIVONCISA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -1.878 |
| Rotatable Bond Count | 9.0 |
| Logd | -0.61 |
| Compound Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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 | 665.196 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 665.196 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 665.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.24196237021277 |
| Inchi | InChI=1S/C30H35NO16/c32-10-19-22(36)24(38)26(40)29(46-19)44-11-20-23(37)25(39)27(41)30(47-20)45-18-9-15-13(8-17(18)34)7-16(28(42)43)31(15)21(35)6-3-12-1-4-14(33)5-2-12/h1-6,8-9,16,19-20,22-27,29-30,32-34,36-41H,7,10-11H2,(H,42,43)/b6-3+/t16-,19+,20+,22+,23+,24-,25-,26+,27+,29+,30+/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)O)O)O)O)C(=O)/C=C/C5=CC=C(C=C5)O)C(=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Portulaca Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients