Select a section from the left sidebar
Quercetin 3-O-alpha-rhamnosyl (1→2)-beta-galactoside
- Family: Plantae - Solanaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OC[C@@H]1O[C@@H]([C@H]([C@@H]([C@@H]1O)O)O[C@H]1O[C@H](C)[C@H]([C@@H]([C@@H]1O)O)O)c1c(oc2c(c1=O)c(O)cc(c2)O)c1ccc(c(c1)O)O |
|---|---|
| InChI | InChI=1S/C27H30O15/c1-8-18(33)21(36)23(38)27(39-8)42-26-22(37)19(34)15(7-28)41-25(26)17-20(35)16-13(32)5-10(29)6-14(16)40-24(17)9-2-3-11(30)12(31)4-9/h2-6,8,15,18-19,21-23,25-34,36-38H,7H2,1H3/t8-,15+,18-,19-,21+,22-,23+,25-,26+,27-/m1/s1 |
| InChIKey | MBXUWRDRBVZONE-PUTALHORSA-N |
| Formula | C27H30O15 |
| HBA | 15 |
| HBD | 10 |
| MW | 594.52 |
| Rotatable Bonds | 5 |
| TPSA | 260.2 |
| LogP | -1.35 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 42 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.44 |
| Exact Mass | 594.16 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Solanum nigrum | Solanaceae | Plantae | 4112 |
Showing of synonyms
Quercetin 3-O-alpha-rhamnosyl (1→2)-beta-galactoside
- A.M. Nawwar M, M.D. El-Mousallamy A, et al. (1989). Quercetin 3-Glycosides From The Leaves of Solanum Nigrum. Phytochemistry, 1989, 28(6), 1755-1757. [View]
No compound-protein relationship available.
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)C4C(CCCO4)OC5CCCCO5
Level: 3
Mol. Weight: 594.52 g/mol
SMILES: c1cccc(c12)occ(c2=O)C3C(CCCO3)OC4CCCCO4
Level: 2
Mol. Weight: 594.52 g/mol
SMILES: c1cccc(c12)oc(c(c2=O)C3CCCCO3)-c4ccccc4
Level: 2
Mol. Weight: 594.52 g/mol
SMILES: c1cccc(c12)occ(c2=O)C3CCCCO3
Level: 1
Mol. Weight: 594.52 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 594.52 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 594.52 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 594.52 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 594.52 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 594.52 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.35
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.790
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 7.01
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.740
- Plasma Protein Binding
- 65.65
- 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
- 11.760
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -3.600
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.860
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.320
- 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
- -8414.030
- Rat (Acute)
- 2.430
- Rat (Chronic Oral)
- 4.170
- Fathead Minnow
- 18.640
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 541.210
- Hydration Free Energy
- -3.070
- Log(D) at pH=7.4
- -0.720
- Log(P)
- 0.23
- Log S
- -4.02
- Log(Vapor Pressure)
- -11.91
- Melting Point
- 173.15
- pKa Acid
- 4.36
- pKa Basic
- 9.45
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 4 | 0.8847 |
| Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.8387 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7584 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7407 |
| Uracil phosphoribosyltransferase | Q26998 | UPP_TOXGO | Toxoplasma gondii | 3 | 0.7185 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.7023 |