Crenulatin
PubChem CID: 5316128
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| Compound Synonyms | Crenulatin, 63026-02-8, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol, MLS002473298, CHEMBL1395434, CHEBI:229088, HMS2213N16, HY-N7930, AKOS040760352, FS-6907, isopentenyl-3-O-beta-D-glucopyranoside, DA-62501, SMR001397385, CS-0138831, 2-methyl-3-buten-2-ol beta-d-glucopyranoside, (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2-methylbut-3-en-2-yl)oxy]oxane-3,4,5-triol |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q9Y468, Q16236, P84022, O75496, P37840 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-methylbut-3-en-2-yloxy)oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Target Id | NPT864 |
| Xlogp | -1.0 |
| Molecular Formula | C11H20O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZEGGZNOPAPRAIG-SPFKKGSWSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -0.317 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.059 |
| Compound Name | Crenulatin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 248.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2270049999999999 |
| Inchi | InChI=1S/C11H20O6/c1-4-11(2,3)17-10-9(15)8(14)7(13)6(5-12)16-10/h4,6-10,12-15H,1,5H2,2-3H3/t6-,7-,8+,9-,10+/m1/s1 |
| Smiles | CC(C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agaricus Campestris (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Clausena Pentaphylla (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Coriaria Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rhodiola Crenulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all