CID 44257157
PubChem CID: 44257157
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL2576454, LMPK12020205 |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 671.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-4,5,7-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H24O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XCZZWPJIGBONJX-LRJZKLSJSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.117 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.239 |
| Compound Name | CID 44257157 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.122 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.122 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 484.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8073184705882364 |
| Inchi | InChI=1S/C21H24O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15-31H,5H2/t12?,15-,16?,17?,18?,19?,20?,21+/m1/s1 |
| Smiles | C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbopogon Densiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients