(2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID: 21574475
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| Compound Synonyms | CHEMBL3739685 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1160.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C31H37NO17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GRIGERORCOQKIJ-PYCQGYPLSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -2.946 |
| Rotatable Bond Count | 10.0 |
| Logd | -0.577 |
| Compound Name | (2S)-5-hydroxy-1-[(E)-3-[3-methoxy-4-[(2S,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-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 695.206 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 695.206 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 695.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.556011889795921 |
| Inchi | InChI=1S/C31H37NO17/c1-45-19-6-12(2-4-17(19)46-30-27(41)25(39)23(37)20(10-33)48-30)3-5-22(36)32-14-9-18(16(35)8-13(14)7-15(32)29(43)44)47-31-28(42)26(40)24(38)21(11-34)49-31/h2-6,8-9,15,20-21,23-28,30-31,33-35,37-42H,7,10-11H2,1H3,(H,43,44)/b5-3+/t15-,20+,21+,23+,24+,25-,26-,27+,28+,30+,31+/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)O)O)O)O)C(=O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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;npass_chem_all