Cimicifugic Acid C
PubChem CID: 6450178
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| Compound Synonyms | Cimicifugic acid C, Cimicifugic acid, 205114-67-6, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid, Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(((2E)-3-(4-hydroxyphenyl)-1-2-propenyl)oxy)-, (2R,3S)-, Butanedioic acid, 2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)-, (S-(R*,S*-(E)))-, Cimicifugic aicd e, (2R,3S)-2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxybutanedioic acid, Cimicifugic acid GST, CHEMBL1095595 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIDSBIYSGNHVDL-ZUVWSUMTSA-N |
| Fcsp3 | 0.15 |
| Logs | -2.275 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.894 |
| Compound Name | Cimicifugic Acid C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 418.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0744947999999996 |
| Inchi | InChI=1S/C20H18O10/c21-13-5-1-11(2-6-13)4-8-16(24)30-17(18(25)26)20(29,19(27)28)10-12-3-7-14(22)15(23)9-12/h1-9,17,21-23,29H,10H2,(H,25,26)(H,27,28)/b8-4+/t17-,20-/m1/s1 |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Actaea Cimicifuga (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Actaea Dahurica (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cimicifuga Foetida (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cimicifuga Japonica (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Cimicifuga Racemosa (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Gentiana Dahurica (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Pulsatilla Dahurica (Plant) Rel Props:Reference: