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Pinnatoside A
- Family: Sapindaceae
- Kingdom: Plantae
- Class: Glycoside
| Canonical Smiles | OCC1O[C@@H](OCC2=CC(=O)NC2)C([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C11H17NO7/c13-3-6-8(15)9(16)10(17)11(19-6)18-4-5-1-7(14)12-2-5/h1,6,8-11,13,15-17H,2-4H2,(H,12,14)/t6?,8-,9+,10?,11-/m1/s1 |
| InChIKey | GZBPZNTZJDIEFK-GDGFKARHSA-N |
| Formula | C11H17NO7 |
| HBA | 7 |
| HBD | 5 |
| MW | 275.26 |
| Rotatable Bonds | 4 |
| TPSA | 128.48 |
| LogP | -3.14 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.73 |
| Exact Mass | 275.1 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Paullinia pinnata | Sapindaceae | Plantae | 290984 |
Showing of synonyms
Pinnatoside A
No compound-protein relationship available.
SMILES: C1NC(=O)C=C1COC2CCCCO2
Level: 1
Mol. Weight: 197.23 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 86.13 g/mol
SMILES: O=C1C=CCN1
Level: 0
Mol. Weight: 83.09 g/mol
Antimicrobial
Absorption
- Caco-2 (logPapp)
- -5.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.5
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.33
- Plasma Protein Binding
- 22.74
- 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
- 2.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -2.47
- Biodegradation
- Toxic
- Carcinogenesis
- Toxic
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.42
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 3.36
- Micronucleos
- Safe
- 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
- -1.93
- Rat (Acute)
- 1.85
- Rat (Chronic Oral)
- 2.59
- Fathead Minnow
- 2.1
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 437.1
- Hydration Free Energy
- -20.89
- Log(D) at pH=7.4
- -1.81
- Log(P)
- -2.94
- Log S
- -0.21
- Log(Vapor Pressure)
- -12.69
- Melting Point
- 159.24
- pKa Acid
- 6.69
- pKa Basic
- 6.35
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Lysozyme C II | P11941 | LYSC2_ONCMY | Oncorhynchus mykiss | 3 | 0.8626 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8228 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.8011 |
| beta-glucosidase | Q92AS9 | Q92AS9_LISIN | Listeria innocua serovar 6a | 3 | 0.7849 |
| Putative b-glycan phosphorylase | Q21MB1 | Q21MB1_SACD2 | Saccharophagus degradans | 4 | 0.7385 |
| Laminarinase | Q9WXN1 | Q9WXN1_THEMA | Thermotoga maritima | 3 | 0.7153 |
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.7149 |