3Eec4Q65S4
PubChem CID: 21630888
Connections displayed (default: 10).
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| Compound Synonyms | 3EEC4Q65S4, CHEMBL1808110, 159813-37-3, UNII-3EEC4Q65S4, (6R,9S)-3-Oxo-alpha-ionol beta-D-glucopyranoside, BDBM50447853, AKOS040762619, (6R,9S)-3-Oxo-??-ionol glucoside, Oxo-alpha-ionol glucoside, (6R,9S)-3-, CS-0204042, (6R,9S)-3-Oxo-, A-ionol, A-D-glucopyranoside, (6R,9S)-3-Oxo-alpha-ionolbeta-dglucopyranoside, OXO-.ALPHA.-IONOL GLUCOSIDE, (6R,9S)-3-, (6R,9S)-3-OXO-.ALPHA.-IONOL .BETA.-D-GLUCOPYRANOSIDE, (6R,9S)-3-OXO-.ALPHA.-IONOL.BETA.-DGLUCOPYRANOSIDE, (6R,7E,9S)-9-Hydroxymegastigma-4,7-dien-3-one 9-o-beta-D-glucopyranoside, (6R,7E,9S)-9-HYDROXYMEGASTIGMA-4,7-DIEN-3-ONE 9-O-.BETA.-D-GLUCOPYRANOSIDE, (4R)-4-((1E,3S)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-BUTEN-1-YL)-3,5,5-TRIMETHYL-2-CYCLOHEXEN-1-ONE, (4R)-4-((1E,3S)-3-(beta-D-Glucopyranosyloxy)-1-buten-1-yl)-3,5,5-trimethyl-2-cyclohexen-1-one, 2-CYCLOHEXEN-1-ONE, 4-((1E,3S)-3-(.BETA.-D-GLUCOPYRANOSYLOXY)-1-BUTEN-1-YL)-3,5,5-TRIMETHYL-, (4R)-, 2-Cyclohexen-1-one, 4-((1E,3S)-3-(beta-D-glucopyranosyloxy)-1-buten-1-yl)-3,5,5-trimethyl-, (4R)- |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P23739 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[(E,3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-1-enyl]cyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SZOPSAFLRCYJCX-RBOSQNBPSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.423 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.199 |
| Compound Name | 3Eec4Q65S4 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8256404000000002 |
| Inchi | InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h5-7,11,13-18,20,22-24H,8-9H2,1-4H3/b6-5+/t11-,13-,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1/C=C/[C@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Calodendrum Capense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Croton Caudatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elaeocarpus Fuscoides (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Adonidifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Macaranga Tanarius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Meconopsis Horridula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Mikania Mendocina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Oxera Splendida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Pterospermum Acerifolium (Plant) Rel Props:Source_db:npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Stachys Byzantina (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Stevia Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Swartzia Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Vitex Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all