9-epi-Blumenol C
PubChem CID: 38346961
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| Compound Synonyms | Blumenol C glucoside, 9-epi-Blumenol C, A-D-glucopyranoside, 189109-45-3, 135820-80-3, (4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one, CHEMBL3400306, HY-N2973, AKOS040761437, FS-10315, CS-0023617 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4R)-3,5,5-trimethyl-4-[(3S)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C19H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NYLNHNDMNOPWAZ-CODAKJSOSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -1.79 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.401 |
| Compound Name | 9-epi-Blumenol C, A-D-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9422396000000006 |
| Inchi | InChI=1S/C19H32O7/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/h7,11,13-18,20,22-24H,5-6,8-9H2,1-4H3/t11-,13-,14+,15+,16-,17+,18+/m0/s1 |
| Smiles | CC1=CC(=O)CC([C@H]1CC[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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Mikania Mendocina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Stachys Byzantina (Plant) Rel Props:Source_db:npass_chem_all