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Rhamnetin-3’-glucuronide
- Family: Plantae - Tamaricaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Sulphated Flavonol Glycoside
| Canonical Smiles | COc1cc(OS(=O)(=O)O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O)c1ccc(c(c1)O[C@@H]1OC(C(=O)O)[C@H]([C@@H](C1O)O)O)OS(=O)(=O)O |
|---|---|
| InChI | InChI=1S/C22H20O22S3/c1-38-8-5-11-13(12(6-8)43-46(32,33)34)14(23)19(44-47(35,36)37)18(39-11)7-2-3-9(42-45(29,30)31)10(4-7)40-22-17(26)15(24)16(25)20(41-22)21(27)28/h2-6,15-17,20,22,24-26H,1H3,(H,27,28)(H,29,30,31)(H,32,33,34)(H,35,36,37)/t15-,16-,17?,20?,22+/m0/s1 |
| InChIKey | BDLZZWXHVPQDMW-XHOQVIGFSA-N |
| Formula | C22H20O22S3 |
| HBA | 18 |
| HBD | 7 |
| MW | 732.58 |
| Rotatable Bonds | 11 |
| TPSA | 346.69 |
| LogP | -1.72 |
| Number Rings | 4 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 47 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.27 |
| Exact Mass | 731.96 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Tamarix aphylla | Tamaricaceae | Plantae | 189786 |
Showing of synonyms
Rhamnetin-3’-glucuronide
Rhamnetin 3'-glucuronide-3,5,4'-trisulfate
LMPK12112623
- Saleh N.A.M, El-Sissi H.I, et al. (1975). A Rhamnetin Glucuronide Trisulphate From the Leaves of Tamarix Aphylla. Phytochemistry,1975,14(1),312–313. [View]
Pubchem:
44259602
No compound-protein relationship available.
SMILES: c1cccc(c12)oc(cc2=O)-c3cc(ccc3)OC4CCCCO4
Level: 2
Mol. Weight: 732.58 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 732.58 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 732.58 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 732.58 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 732.58 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 732.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.31
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.930
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 13.12
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.280
- Plasma Protein Binding
- 61.65
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-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
- Inhibitor
Excretion
- Clearance
- 0.230
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 1.530
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.550
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.680
- 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
- -28793.660
- Rat (Acute)
- 1.540
- Rat (Chronic Oral)
- 4.050
- Fathead Minnow
- 47.500
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 712.200
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -5.030
- Log(P)
- -5.31
- Log S
- -1.35
- Log(Vapor Pressure)
- -24.83
- Melting Point
- 183.58
- pKa Acid
- 9.03
- pKa Basic
- -4.25
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 3 | 0.9624 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8615 |
| 2',3'-cyclic-nucleotide 3'-phosphodiesterase | P16330 | CN37_MOUSE | Mus musculus | 3 | 0.8507 |
| Ficolin-2 | Q15485 | FCN2_HUMAN | Homo sapiens | 3 | 0.8176 |
| Phosphopantetheine adenylyltransferase | P9WPA5 | COAD_MYCTU | Mycobacterium tuberculosis | 3 | 0.8063 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7759 |
| Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 4 | 0.7672 |
| Polymerase basic protein 2 | P31345 | PB2_I75A3 | Influenza A virus | 3 | 0.7624 |
| DNA-directed DNA polymerase | Q38087 | DPOL_BPR69 | Escherichia phage RB69 | 3 | 0.7533 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 3 | 0.7500 |
| Orotidine 5'-phosphate decarboxylase | Q5L0U0 | PYRF_GEOKA | Geobacillus kaustophilus | 3 | 0.7451 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.7399 |
| Polymerase acidic protein | C3W5S0 | C3W5S0_I09A0 | Influenza A virus | 3 | 0.7383 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.7377 |
| Beta-1,4-galactosyltransferase 1 | P08037 | B4GT1_BOVIN | Bos taurus | 3 | 0.7375 |
| Metallo-beta-lactamase type 2 | C7C422 | BLAN1_KLEPN | Klebsiella pneumoniae | 3 | 0.7295 |
| Pancreatic alpha-amylase | P04746 | AMYP_HUMAN | Homo sapiens | 2 | 0.7254 |
| ABC-type polar amino acid transport system, ATPase component | Q8RCC2 | Q8RCC2_CALS4 | Caldanaerobacter subterraneus subsp. tengcongensis | 3 | 0.7216 |
| Hydroxymethylglutaryl-CoA synthase | Q9FD71 | HMGCS_ENTFL | Enterococcus faecalis | 3 | 0.7074 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7016 |