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Arjunin
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Ellagitannin
| Canonical Smiles | OC1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(O)c(O)c4c5c3c(=O)oc3c(c(c(c6c(C(=O)O[C@H]2[C@@H]([C@H]1O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c6O)O)c(c(=O)o4)c53)O)O)O)O |
|---|---|
| InChI | InChI=1S/C41H26O26/c42-9-1-6(2-10(43)22(9)46)36(56)67-35-31(55)41(61)63-13-5-62-37(57)7-3-11(44)23(47)25(49)14(7)16-20-18-19-21(40(60)66-33(18)29(53)27(16)51)17(28(52)30(54)34(19)65-39(20)59)15-8(38(58)64-32(13)35)4-12(45)24(48)26(15)50/h1-4,13,31-32,35,41-55,61H,5H2/t13-,31-,32-,35-,41?/m1/s1 |
| InChIKey | BQJLRFQOJZNELD-FNFXDCFUSA-N |
| Formula | C41H26O26 |
| HBA | 26 |
| HBD | 15 |
| MW | 934.63 |
| Rotatable Bonds | 2 |
| TPSA | 452.0 |
| LogP | 1.0 |
| Number Rings | 9 |
| Number Aromatic Rings | 7 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.15 |
| Exact Mass | 934.07 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia arjuna | Combretaceae | Plantae | 172200 |
Showing of synonyms
Arjunin
No compound-protein relationship available.
SMILES: c12c3c4c5c6c(cccc6)C(=O)OCC7C(C(CCO7)OC(=O)c8ccccc8)OC(=O)c9c(cccc9)c(ccc2oc4=O)c1c(=O)oc3cc5
Level: 1
Mol. Weight: 934.63 g/mol
SMILES: c12c3c4c5c6c(cccc6)C(=O)OCC7C(CCCO7)OC(=O)c8c(cccc8)c(ccc2oc4=O)c1c(=O)oc3cc5
Level: 0
Mol. Weight: 934.63 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 934.63 g/mol
Anticancer promoting agent
Absorption
- Caco-2 (logPapp)
- -6.15
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 7574.79
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 990941.16
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.62
- Plasma Protein Binding
- 32.16
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- 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
- Inhibitor
Excretion
- Clearance
- 10.27
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -23036.27
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.61
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- Micronucleos
- Toxic
- NR-AhR
- Toxic
- NR-AR
- Safe
- NR-AR-LBD
- Toxic
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -1798497719.44
- Rat (Acute)
- 2.42
- Rat (Chronic Oral)
- 6.36
- Fathead Minnow
- 2270230.76
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 202268633.84
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -107.15
- Log(P)
- 1.04
- Log S
- -6.14
- Log(Vapor Pressure)
- -6660654.42
- Melting Point
- 285.14
- pKa Acid
- -48506.85
- pKa Basic
- -357.9
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8772 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8772 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8507 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8507 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.8231 |
| Cyclin-dependent kinase 2 | P24941 | CDK2_HUMAN | Homo sapiens | 3 | 0.8231 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8125 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8125 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7618 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7618 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7254 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7254 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7249 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7249 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7171 |
| Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic | Q43088 | RBCMT_PEA | Pisum sativum | 3 | 0.7171 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7133 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7133 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7118 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 4 | 0.7118 |