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Catalpol sulphate
- Family: Plantae - Potamogetonaceae
- Kingdom: Plantae
- Class: Phenolic
| Canonical Smiles | OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@H]3[C@H]2[C@@]2(COS(=O)(=O)O)O[C@H]2[C@H]3O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C15H22O13S/c16-3-6-9(18)10(19)11(20)14(26-6)27-13-7-5(1-2-24-13)8(17)12-15(7,28-12)4-25-29(21,22)23/h1-2,5-14,16-20H,3-4H2,(H,21,22,23)/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m1/s1 |
| InChIKey | GHKYNIKRQVTPPI-PZYDOOQISA-N |
| Formula | C15H22O13S |
| HBA | 12 |
| HBD | 6 |
| MW | 442.4 |
| Rotatable Bonds | 6 |
| TPSA | 204.97 |
| LogP | -3.76 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.87 |
| Exact Mass | 442.08 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Potamogeton perfoliatus | Potamogetonaceae | Plantae | 55320 |
Showing of synonyms
Catalpol sulphate
No compound-protein relationship available.
SMILES: C12C(O2)CC3C1C(OC=C3)OC4CCCCO4
Level: 1
Mol. Weight: 442.4 g/mol
SMILES: C12C(O2)CC3C1COC=C3
Level: 0
Mol. Weight: 442.4 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 442.4 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.73
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.150
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.68
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.810
- Plasma Protein Binding
- 34.28
- 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
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 5.080
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.910
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.880
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.700
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -23.400
- Rat (Acute)
- 2.530
- Rat (Chronic Oral)
- 3.300
- Fathead Minnow
- 3.860
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 531.170
- Hydration Free Energy
- -9.990
- Log(D) at pH=7.4
- -2.850
- Log(P)
- -5.41
- Log S
- -1.03
- Log(Vapor Pressure)
- -14.4
- Melting Point
- 134.85
- pKa Acid
- 3.16
- pKa Basic
- 1.62