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Nilotinin M9
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| Canonical Smiles | CO[C@@H]1OC2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@H]2C([C@@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O |
|---|---|
| InChI | InChI=1S/C28H24O18/c1-42-28-22(38)24(46-25(39)7-2-10(29)17(33)11(30)3-7)23-14(44-28)6-43-26(40)8-4-12(31)18(34)20(36)15(8)16-9(27(41)45-23)5-13(32)19(35)21(16)37/h2-5,14,22-24,28-38H,6H2,1H3/t14?,22-,23+,24?,28+/m0/s1 |
| InChIKey | KQXLSBAAQWEFDU-SMULCCHTSA-N |
| Formula | C28H24O18 |
| HBA | 18 |
| HBD | 10 |
| MW | 648.48 |
| Rotatable Bonds | 3 |
| TPSA | 299.66 |
| LogP | 0.36 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 46 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.25 |
| Exact Mass | 648.1 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tamarix nilotica | Tamaricaceae | Plantae | 189799 |
Showing of synonyms
Nilotinin M9
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)OC(CCO2)C(OC(=O)c3cccc4)C2COC(=O)c(c5c34)cccc5
Level: 1
Mol. Weight: 648.48 g/mol
SMILES: c1cccc(c1c23)C(=O)OCC4C(CCCO4)OC(=O)c2cccc3
Level: 0
Mol. Weight: 648.48 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 648.48 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.6
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.340
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 28.91
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.550
- Plasma Protein Binding
- 23.68
- 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
- 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
- 13.420
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.790
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.930
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.920
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- 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
- -48713.720
- Rat (Acute)
- 2.440
- Rat (Chronic Oral)
- 4.100
- Fathead Minnow
- 82.520
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Toxic
General Properties
- Boiling Point
- 363.610
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -0.990
- Log(P)
- -0.1
- Log S
- -5.36
- Log(Vapor Pressure)
- -39.93
- Melting Point
- 271.4
- pKa Acid
- 4.82
- pKa Basic
- 5.68
| 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 | 0.9116 |
| Polymerase acidic protein | Q5EP34 | Q5EP34_9INFA | Influenza A virus | 3 | 0.8468 |
| Flavoredoxin | Q72HI0 | Q72HI0_THET2 | Thermus thermophilus | 3 | 0.8460 |
| Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha | Q04631 | FNTA_RAT | Rattus norvegicus | 3 | 0.8028 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7839 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7762 |
| Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 3 | 0.7689 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7678 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 3 | 0.7561 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.7240 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7145 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.7132 |
| Glucose-1-phosphate thymidylyltransferase | Q9AGY4 | Q9AGY4_ANETH | Aneurinibacillus thermoaerophilus | 5 | 0.7105 |
| Proliferating cell nuclear antigen | P12004 | PCNA_HUMAN | Homo sapiens | 3 | 0.7016 |