Cimicifugic Acid J
PubChem CID: 46209911
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| Compound Synonyms | Cimicifugic acid J, (2R,3S)-2-hydroxy-3-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxy-2-((4-hydroxyphenyl)methyl)butanedioic acid, (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid, CHEMBL1095903 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTQPTWPZTSYUPW-AHKCGJDQSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -2.805 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.539 |
| Compound Name | Cimicifugic Acid J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.37771430909091 |
| Inchi | InChI=1S/C22H22O11/c1-31-15-9-13(10-16(32-2)18(15)25)5-8-17(24)33-19(20(26)27)22(30,21(28)29)11-12-3-6-14(23)7-4-12/h3-10,19,23,25,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5+/t19-,22-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC=C(C=C2)O)(C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients