1,2,3,4,6-pentagalloyl glucose
- Family: Plantae - Combretaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Tannin
| Canonical Smiles | O=C(c1cc(O)c(c(c1)O)O)C[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O)OC(=O)c1cc(O)c(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C42H34O25/c43-18(13-1-19(44)31(54)20(45)2-13)11-29-36(65-40(60)15-5-23(48)33(56)24(49)6-15)38(67-42(62)17-9-27(52)35(58)28(53)10-17)37(66-41(61)16-7-25(50)34(57)26(51)8-16)30(64-29)12-63-39(59)14-3-21(46)32(55)22(47)4-14/h1-10,29-30,36-38,44-58H,11-12H2/t29-,30+,36-,37+,38+/m0/s1 |
| InChIKey | QMQJHZMCRRSTQA-XGHHBHORSA-N |
| Formula | C42H34O25 |
| HBA | 25 |
| HBD | 15 |
| MW | 938.71 |
| Rotatable Bonds | 12 |
| TPSA | 434.95 |
| LogP | 2.14 |
| Number Rings | 6 |
| Number Aromatic Rings | 5 |
| Heavy Atom Count | 67 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.17 |
| Exact Mass | 938.14 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Terminalia arjuna | Combretaceae | Plantae | 172200 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(OC(=O)c5ccccc5)C(O2)COC(=O)c6ccccc6
Level: 5
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5ccccc5
Level: 4
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)CC(OC(=O)c4ccccc4)C(O2)COC(=O)c5ccccc5
Level: 4
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)CC(O2)COC(=O)c5ccccc5
Level: 4
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC(O2)CC(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C2COC(=O)c5ccccc5
Level: 4
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)C(OC(=O)c4ccccc4)C(CO2)OC(=O)c5ccccc5
Level: 4
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2C(OC(=O)c3ccccc3)C(CCO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CC(OC(=O)c3ccccc3)CC(O2)COC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)CCC(O2)COC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC(O2)CCC(OC(=O)c3ccccc3)C2COC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OC2C(OC(=O)c3ccccc3)COCC2OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CC(OC(=O)c3ccccc3)C(CO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)CC(CO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(OC(=O)c3ccccc3)C(CCO2)OC(=O)c4ccccc4
Level: 3
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2CCC(CO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2CC(CCO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2C(CCCO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CCCC(O2)COC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OC2CC(COC2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OC2C(COCC2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CCC(CO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CC(CCO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2C(CCCO2)OC(=O)c3ccccc3
Level: 2
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OCC2CCCCO2
Level: 1
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OC2CCOCC2
Level: 1
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)OC2CCCOC2
Level: 1
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1C(=O)CC2CCCCO2
Level: 1
Mol. Weight: 938.71 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 938.71 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 938.71 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.56
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3533.9
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 462706.77
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.37
- Plasma Protein Binding
- 25.09
- 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
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 12.79
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -10751.47
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.9
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -839787443.57
- Rat (Acute)
- 2.62
- Rat (Chronic Oral)
- 5.29
- Fathead Minnow
- 1060063.44
- 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
- 94440991.61
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -40.55
- Log(P)
- 0.89
- Log S
- -7.63
- Log(Vapor Pressure)
- -3109928.85
- Melting Point
- 396.0
- pKa Acid
- -22613.17
- pKa Basic
- -147.64
No predicted protein targets found for this compound.