CID 11190157
PubChem CID: 11190157
Connections displayed (default: 10).
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| Compound Synonyms | Asebotin, 11075-15-3, Asebotoside, Y7RG6SKW9Z, CHEMBL490513, CHEBI:179169, AKOS040761381, NCGC00384916-01, XA161659, 1-[2-(beta-D-Glucopyranosyloxy)-6-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)-1-propanone, 1-[2-Hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one, 2?,4-Dihydroxy-4?-methoxydihydrochalcone-6?-glucoside, Asebogenin-6?-glucoside, 1-[2-(?-D-Glucopyranosyloxy)-6-hydroxy-4-methoxyphenyl ]-3-(4-hydroxyphenyl)-1-propanone |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 595.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 1-[2-hydroxy-4-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)propan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PQCIBORQLVRFMR-MIUGBVLSSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -3.541 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.175 |
| Compound Name | CID 11190157 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.942928 |
| Inchi | InChI=1S/C22H26O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-3,5-6,8-9,17,19-24,26-29H,4,7,10H2,1H3/t17-,19-,20+,21-,22-/m1/s1 |
| Smiles | COC1=CC(=C(C(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)CCC3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kalmia Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pieris Japonica (Plant) Rel Props:Source_db:cmaup_ingredients