NCGC00380994-01_C21H30O12_4-Acetyl-2-methoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
PubChem CID: 9832854
Connections displayed (default: 10).
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| Compound Synonyms | Compound NP-002438, AKOS040739957, NCGC00380994-01, NCGC00380994-01_C21H30O12_4-Acetyl-2-methoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C21H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUXLIBRTWRBKLQ-NUASCYGXSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.987 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.86 |
| Compound Name | NCGC00380994-01_C21H30O12_4-Acetyl-2-methoxyphenyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 474.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 474.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 474.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0492912545454554 |
| Inchi | InChI=1S/C21H30O12/c1-8(22)10-4-5-11(12(6-10)29-3)32-21-19(28)17(26)15(24)13(33-21)7-30-20-18(27)16(25)14(23)9(2)31-20/h4-6,9,13-21,23-28H,7H2,1-3H3/t9-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)C)OC)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients