Cimicifugic Acid N
PubChem CID: 46210734
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| Compound Synonyms | Cimicifugic acid N, CHEMBL1094303, Cimicifugate N, (2R,3S)-2-((3,4-dihydroxyphenyl)methyl)-3-((Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl)oxy-2-hydroxybutanedioic acid, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid, BDBM50316417 |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 723.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | Q12794 |
| Iupac Name | (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid |
| Prediction Hob | 0.0 |
| Target Id | NPT42 |
| Xlogp | 1.8 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YMPYAGUNPNITIL-SAEXZTQASA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -2.653 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.049 |
| Compound Name | Cimicifugic Acid N |
| 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/c1-31-16-7-4-12(10-17(16)32-2)5-8-18(25)33-19(20(26)27)22(30,21(28)29)11-13-3-6-14(23)15(24)9-13/h3-10,19,23-24,30H,11H2,1-2H3,(H,26,27)(H,28,29)/b8-5-/t19-,22-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)/C=C\C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)O)O)(C(=O)O)O)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cimicifuga Japonica (Plant) Rel Props:Source_db:cmaup_ingredients