CID 11948660
PubChem CID: 11948660
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL462888, BDBM50429450 |
|---|---|
| Topological Polar Surface Area | 208.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 896.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,4R,5R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C24H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZQXNUBTVLKMLP-VXPVLMLZSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -1.938 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.252 |
| Compound Name | CID 11948660 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 524.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 524.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 524.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8836450000000013 |
| Inchi | InChI=1S/C24H28O13/c25-8-14-17(30)18(31)19(32)23(34-14)36-22-16-11(5-6-33-22)20(21-24(16,9-26)37-21)35-15(29)4-2-10-1-3-12(27)13(28)7-10/h1-7,11,14,16-23,25-28,30-32H,8-9H2/b4-2+/t11?,14-,16?,17-,18+,19-,20-,21-,22-,23+,24+/m1/s1 |
| Smiles | C1=CO[C@@H](C2C1[C@H]([C@@H]3[C@]2(O3)CO)OC(=O)/C=C/C4=CC(=C(C=C4)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 Veronica Persica (Plant) Rel Props:Source_db:cmaup_ingredients