Cimicifugic Acid I
PubChem CID: 46209910
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| Compound Synonyms | Cimicifugic acid I, Cimicifugate I, (2R,3S)-2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-((E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl)oxybutanedioic acid, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid, CHEMBL1094269 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| 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-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C22H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGOVVRHSMHRFIK-MYEWIJLCSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -2.537 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.807 |
| Compound Name | Cimicifugic Acid I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2421936705882364 |
| Inchi | InChI=1S/C22H22O12/c1-32-15-8-11(9-16(33-2)18(15)26)4-6-17(25)34-19(20(27)28)22(31,21(29)30)10-12-3-5-13(23)14(24)7-12/h3-9,19,23-24,26,31H,10H2,1-2H3,(H,27,28)(H,29,30)/b6-4+/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)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