Cimicifugamide
PubChem CID: 5318530
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| Compound Synonyms | Cimicifugamide, (E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide |
|---|---|
| Topological Polar Surface Area | 167.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (E)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-3-[3-methoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C25H31NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYSRWDYTMGBBHP-IWAVKSQDSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.018 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.835 |
| Compound Name | Cimicifugamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 505.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 505.195 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 505.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9388906666666674 |
| Inchi | InChI=1S/C25H31NO10/c1-33-18-11-15(3-6-16(18)28)9-10-26-21(29)8-5-14-4-7-17(19(12-14)34-2)35-25-24(32)23(31)22(30)20(13-27)36-25/h3-8,11-12,20,22-25,27-28,30-32H,9-10,13H2,1-2H3,(H,26,29)/b8-5+/t20-,22+,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cissampelos Pareira (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cyclea Barbata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Heracleum Wallichii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stephania Hernandifolia (Plant) Rel Props:Source_db:cmaup_ingredients