Oleracein B
PubChem CID: 21574473
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Oleracein B, (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)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, (2S)-5-hydroxy-1-((E)-3-(4-hydroxy-3-methoxyphenyl)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, CHEMBL3740446, 872100-55-5 |
|---|---|
| Topological Polar Surface Area | 207.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 871.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxy-3-methoxyphenyl)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 | 0.1 |
| Molecular Formula | C25H27NO12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HTRBZHHBMJDWGG-CGHSGWKJSA-N |
| Fcsp3 | 0.36 |
| Logs | -2.55 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.166 |
| Compound Name | Oleracein B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 533.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 533.153 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 533.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9351974105263174 |
| Inchi | InChI=1S/C25H27NO12/c1-36-17-6-11(2-4-15(17)28)3-5-20(30)26-13-9-18(16(29)8-12(13)7-14(26)24(34)35)37-25-23(33)22(32)21(31)19(10-27)38-25/h2-6,8-9,14,19,21-23,25,27-29,31-33H,7,10H2,1H3,(H,34,35)/b5-3+/t14-,19+,21+,22-,23+,25+/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 |
| Nring | 4.0 |
| 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