Oleracein A
PubChem CID: 21574472
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Oleracein A, (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)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-hydroxyphenyl)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, CHEMBL3742286, 872100-54-4 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 816.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-1-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydroindole-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H25NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VICXKBPMEPRWFK-GTKZJKJXSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.544 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.021 |
| Compound Name | Oleracein A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 503.143 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 503.143 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 503.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8469186666666673 |
| Inchi | InChI=1S/C24H25NO11/c26-10-18-20(30)21(31)22(32)24(36-18)35-17-9-14-12(8-16(17)28)7-15(23(33)34)25(14)19(29)6-3-11-1-4-13(27)5-2-11/h1-6,8-9,15,18,20-22,24,26-28,30-32H,7,10H2,(H,33,34)/b6-3+/t15-,18+,20+,21-,22+,24+/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)O)O)O)C(=O)/C=C/C4=CC=C(C=C4)O)C(=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