Tetragalloylglucopyranose
- Family: Plantae - Myrtaceae
- Kingdom: Plantae
-
Class: Tannin
- Subclass: Hydrolyzable Tannin
| Canonical Smiles | OC[C@H]1OC(O)(C(=O)c2cc(O)c(c(c2)O)O)[C@@]([C@]([C@@]1(O)C(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)c1cc(O)c(c(c1)O)O)(O)C(=O)c1cc(O)c(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C34H28O22/c35-9-22-31(52,27(48)10-1-14(36)23(44)15(37)2-10)32(53,28(49)11-3-16(38)24(45)17(39)4-11)33(54,29(50)12-5-18(40)25(46)19(41)6-12)34(55,56-22)30(51)13-7-20(42)26(47)21(43)8-13/h1-8,22,35-47,52-55H,9H2/t22-,31+,32+,33-,34?/m1/s1 |
| InChIKey | CJCWSUNTUUMOBD-SGDGIOCASA-N |
| Formula | C34H28O22 |
| HBA | 22 |
| HBD | 17 |
| MW | 788.58 |
| Rotatable Bonds | 9 |
| TPSA | 421.42 |
| LogP | -1.74 |
| Number Rings | 5 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 56 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.18 |
| Exact Mass | 788.11 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Eucalyptus camaledulensis | Myrtaceae | Plantae | 34316 |
Showing of synonyms
- Singab A-N, Ayoub N, et al. (2011). Phenolic Constituents of Eucalyptus camaldulensis Dehnh, with Potential Antioxidant and Cytotoxic Activities. Records of Natural Products,2011,5(4),271-280. [View]
SMILES: c1ccccc1C(=O)C2C(C(=O)c3ccccc3)C(C(=O)c4ccccc4)OCC2C(=O)c5ccccc5
Level: 4
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(C(=O)c3ccccc3)OCC(C2)C(=O)c4ccccc4
Level: 3
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(C(=O)c3ccccc3)COCC2C(=O)c4ccccc4
Level: 3
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(C(=O)c3ccccc3)COC(C2)C(=O)c4ccccc4
Level: 3
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(C(=O)c3ccccc3)CCOC2C(=O)c4ccccc4
Level: 3
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2CCC(OC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2CC(OCC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2CC(COC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(OCCC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1C(=O)C2C(COCC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 788.58 g/mol
SMILES: O1CCCCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 788.58 g/mol
SMILES: C1OCCCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 788.58 g/mol
SMILES: C1COCCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 788.58 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 788.58 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 788.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.22
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 3.75
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1611.19
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- -0.06
- Plasma Protein Binding
- 24.11
- 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
- 8.96
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -36.47
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- 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
- 6.76
- 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
- -2904297.08
- Rat (Acute)
- 2.14
- Rat (Chronic Oral)
- 4.36
- Fathead Minnow
- 3675.61
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 315415.92
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -8.07
- Log(P)
- 0.57
- Log S
- -4.64
- Log(Vapor Pressure)
- -10451.96
- Melting Point
- 139.75
- pKa Acid
- -41.86
- pKa Basic
- 19.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Glucose-1-phosphate thymidylyltransferase | Q9AGY4 | Q9AGY4_ANETH | Aneurinibacillus thermoaerophilus | 5 | 0.8378 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.8313 |
| Ribosomal small subunit pseudouridine synthase A | P0AA43 | RSUA_ECOLI | Escherichia coli | 3 | 0.8058 |
| Thymidylate synthase | P0A884 | TYSY_ECOLI | Escherichia coli | 5 | 0.8052 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.8036 |
| Homoserine dehydrogenase | P31116 | DHOM_YEAST | Saccharomyces cerevisiae | 4 | 0.7783 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7624 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 4 | 0.7600 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7564 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7562 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 4 | 0.7332 |
| Neopullulanase 2 | Q08751 | NEPU2_THEVU | Thermoactinomyces vulgaris | 3 | 0.7264 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.7088 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 4 | 0.7053 |