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Potassium d-idarate
- Family: Plantae - Gunneraceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | [K]OC(=O)[C@H]([C@@H]([C@H]([C@@H](C(=O)O[K])O)O)O)O |
|---|---|
| InChI | InChI=1S/C6H10O8.2K/c7-1(3(9)5(11)12)2(8)4(10)6(13)14;;/h1-4,7-10H,(H,11,12)(H,13,14);;/q;2*+1/p-2/t1-,2-,3+,4+;;/m1../s1 |
| InChIKey | ZCTRSOMMTLXYCN-RRRDGESOSA-L |
| Formula | C6H8K2O8 |
| HBA | 8 |
| HBD | 4 |
| MW | 286.32 |
| Rotatable Bonds | 5 |
| TPSA | 133.52 |
| LogP | -4.32 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 285.95 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gunnera perpensa | Gunneraceae | Plantae | 138603 |
Showing of synonyms
Potassium d-idarate
- Khan F, Peter XK, et al. (2004). Venusol from Gunnera perpensa: structural and activity studies. Phytochemistry, 2004, 65(8), 1117–1121. [View]
Pubchem:
102067965
No compound-protein relationship available.
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.46
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -3.790
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.34
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.500
- Plasma Protein Binding
- 18.71
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 6.780
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -1.650
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.810
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 7.740
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -0.410
- Rat (Acute)
- 1.570
- Rat (Chronic Oral)
- 3.030
- Fathead Minnow
- 3.610
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 418.660
- Hydration Free Energy
- -14.680
- Log(D) at pH=7.4
- -2.820
- Log(P)
- -2.02
- Log S
- -0.85
- Log(Vapor Pressure)
- -10.83
- Melting Point
- 159.43
- pKa Acid
- 2.34
- pKa Basic
- 9.74
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8577 |
| Mexicain | P84346 | MEX1_JACME | Jacaratia mexicana | 3 | 0.8365 |
| 2-dehydro-3-deoxyphosphooctonate aldolase | P0A715 | KDSA_ECOLI | Escherichia coli | 3 | 0.8283 |
| Pyridoxal kinase, putative | C4LVZ4 | C4LVZ4_ENTHI | Entamoeba histolytica | 3 | 0.8076 |
| Putative choline kinase | Q5CUP2 | Q5CUP2_CRYPI | Cryptosporidium parvum | 3 | 0.8025 |
| Metallo-beta-lactamase | G5ELM3 | G5ELM3_SERMA | Serratia marcescens | 3 | 0.8019 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 3 | 0.7574 |
| 3-dehydroquinate dehydratase | P9WPX7 | AROQ_MYCTU | Mycobacterium tuberculosis | 3 | 0.7565 |
| Ficolin-2 | Q15485 | FCN2_HUMAN | Homo sapiens | 3 | 0.7419 |
| Actin, alpha skeletal muscle | P68135 | ACTS_RABIT | Oryctolagus cuniculus | 4 | 0.7225 |
| Thermolysin | P00800 | THER_BACTH | Bacillus thermoproteolyticus | 3 | 0.7215 |
| Isocitrate/homoisocitrate dehydrogenase | Q5SIJ1 | HICDH_THET8 | Thermus thermophilus | 3 | 0.7165 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7057 |
| Iota toxin component Ia | Q46220 | Q46220_CLOPF | Clostridium perfringens | 4 | 0.7038 |