(4S,5S)-4-hydroxy-5-methoxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one
PubChem CID: 162905289
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4S,5S)-4-hydroxy-5-methoxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C15H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZCRNWBJHIJCNDA-NKHBCJIASA-N |
| Fcsp3 | 0.8 |
| Logs | -0.65 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.818 |
| Compound Name | (4S,5S)-4-hydroxy-5-methoxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 348.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.12874240000000003 |
| Inchi | InChI=1S/C15H24O9/c1-22-10-6-8(17)2-3-15(10,21)4-5-23-14-13(20)12(19)11(18)9(7-16)24-14/h2-3,9-14,16,18-21H,4-7H2,1H3/t9-,10+,11-,12+,13-,14-,15-/m1/s1 |
| Smiles | CO[C@H]1CC(=O)C=C[C@]1(CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Serbica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Alluaudia Ascendens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centaurea Collina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Echinocereus Blanckii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Millingtonia Hortensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Physostigma Venenosum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rabdosia Weisiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sinapis Nigra (Plant) Rel Props:Source_db:cmaup_ingredients