Potassium isolespedezate
PubChem CID: 23671477
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| Compound Synonyms | potassium isolespedezate, Potassium 4-((1Z)-2-carboxy-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)eth-1-en-1-yl)benzen-1-olic acid, Potassium 4-[(1Z)-2-carboxy-2-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}eth-1-en-1-yl]benzen-1-olic acid, CHEMBL405894, Potassium, (Z)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 160.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CCCC2CCCCC2)CC1 |
| Deep Smiles | OC[C@H]O[C@@H]O/C=Ccccccc6))O))))))/C=O)[O-]))))[C@@H][C@H][C@@H]6O))O))O.[K+] |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCC(CCOC2CCCCO2)CC1 |
| Classyfire Subclass | Fatty acyl glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | potassium, (Z)-3-(4-hydroxyphenyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyprop-2-enoate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H17KO9 |
| Scaffold Graph Node Bond Level | C(=Cc1ccccc1)OC1CCCCO1 |
| Inchi Key | BWZRBEWYICIJHU-FNVNLAAPSA-M |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | potassium isolespedezate |
| Esol Class | Very soluble |
| Functional Groups | CO, [K+], c/C=C(O[C@@H](C)OC)C(=O)[O-], cO |
| Compound Name | Potassium isolespedezate |
| Exact Mass | 380.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.051 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 380.39 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O9.K/c16-6-10-11(18)12(19)13(20)15(24-10)23-9(14(21)22)5-7-1-3-8(17)4-2-7, /h1-5,10-13,15-20H,6H2,(H,21,22), /q, +1/p-1/b9-5-, /t10-,11-,12+,13-,15-, /m1./s1 |
| Smiles | C1=CC(=CC=C1/C=C(/C(=O)[O-])\O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O.[K+] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Lespedeza Juncea (Plant) Rel Props:Reference:ISBN:9788172362461