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Digalloylhexose
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Phenolic
- Subclass: Phenolic Acid
| Canonical Smiles | OCC1OC(O)(C(=O)c2cc(O)c(c(c2)O)O)C(C(C1O)O)(O)C(=O)c1cc(O)c(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C20H20O14/c21-5-12-15(28)18(31)19(32,16(29)6-1-8(22)13(26)9(23)2-6)20(33,34-12)17(30)7-3-10(24)14(27)11(25)4-7/h1-4,12,15,18,21-28,31-33H,5H2 |
| InChIKey | YCSGOZQKYXSHOY-UHFFFAOYSA-N |
| Formula | C20H20O14 |
| HBA | 14 |
| HBD | 11 |
| MW | 484.37 |
| Rotatable Bonds | 5 |
| TPSA | 265.9 |
| LogP | -2.48 |
| Number Rings | 3 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.3 |
| Exact Mass | 484.09 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tamarix articulata | Tamaricaceae | Plantae | 189786 |
Showing of synonyms
Digalloylhexose
Pubchem:
129633550
No compound-protein relationship available.
SMILES: c1ccccc1C(=O)C2C(OCCC2)C(=O)c3ccccc3
Level: 2
Mol. Weight: 484.37 g/mol
SMILES: O1CCCCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 484.37 g/mol
SMILES: C1OCCCC1C(=O)c2ccccc2
Level: 1
Mol. Weight: 484.37 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 484.37 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 484.37 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.47
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -6.95
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 4.09
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.27
- Plasma Protein Binding
- 10.04
- 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
- 9.31
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.85
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.01
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.2
- Micronucleos
- Toxic
- 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
- -90.02
- Rat (Acute)
- 2.06
- Rat (Chronic Oral)
- 4.22
- Fathead Minnow
- 2.76
- 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
- 750.96
- Hydration Free Energy
- -6.66
- Log(D) at pH=7.4
- -3.12
- Log(P)
- -1.41
- Log S
- -2.29
- Log(Vapor Pressure)
- -16.17
- Melting Point
- 198.39
- pKa Acid
- 1.03
- pKa Basic
- 14.17
| 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 | 0.8829 |
| D-aminoacyl-tRNA deacylase | Q8IIS0 | DTD_PLAF7 | Plasmodium falciparum | 3 | 0.8579 |
| Tyrosine-protein kinase JAK2 | O60674 | JAK2_HUMAN | Homo sapiens | 3 | 0.8282 |
| Beta-glucuronidase | P05804 | BGLR_ECOLI | Escherichia coli | 4 | 0.7881 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7813 |
| Phenylalanine-4-hydroxylase | P00439 | PH4H_HUMAN | Homo sapiens | 3 | 0.7606 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7592 |
| Hypoxanthine-guanine phosphoribosyltransferase | P00492 | HPRT_HUMAN | Homo sapiens | 4 | 0.7560 |
| Mitochondrial poly(A) polymerase | F1NBW0 | F1NBW0_CHICK | Gallus gallus | 2 | 0.7281 |
| HTH-type transcriptional repressor PurR | P0ACP7 | PURR_ECOLI | Escherichia coli | 3 | 0.7151 |
| Riboflavin synthase | P0AFU8 | RISA_ECOLI | Escherichia coli | 4 | 0.7103 |
| Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 | Q9Y3Q4 | HCN4_HUMAN | Homo sapiens | 4 | 0.7096 |
| WxcM-like protein | Q12KT8 | Q12KT8_SHEDO | Shewanella denitrificans | 4 | 0.7093 |
| UDP-galactopyranose mutase | Q48485 | GLF1_KLEPN | Klebsiella pneumoniae | 4 | 0.7059 |
| Cytidine and deoxycytidylate deaminase zinc-binding region | Q82Y41 | Q82Y41_NITEU | Nitrosomonas europaea | 3 | 0.7041 |
| Flavin-dependent thymidylate synthase | Q9WYT0 | THYX_THEMA | Thermotoga maritima | 3 | 0.7007 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7003 |