Cimicifugic Acid H
PubChem CID: 46209909
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| Compound Synonyms | Cimicifugic acid H, Cimicifugate H, (2R,3S)-2-((3,4-dihydroxyphenyl)methyl)-2-hydroxy-3-(4-hydroxybenzoyl)oxybutanedioic acid, (2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-(4-hydroxybenzoyl)oxybutanedioic acid, CHEMBL1096593 |
|---|---|
| Topological Polar Surface Area | 182.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 585.0 |
| 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-(4-hydroxybenzoyl)oxybutanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H16O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GLMCNOVFVQRZNZ-RDTXWAMCSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.55 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.935 |
| Compound Name | Cimicifugic Acid H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.074 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 392.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7293020571428572 |
| Inchi | InChI=1S/C18H16O10/c19-11-4-2-10(3-5-11)16(24)28-14(15(22)23)18(27,17(25)26)8-9-1-6-12(20)13(21)7-9/h1-7,14,19-21,27H,8H2,(H,22,23)(H,25,26)/t14-,18-/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=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 | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cimicifuga Heracleifolia (Plant) Rel Props:Source_db:cmaup_ingredients