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Luteolin-3',4'-dimethoxylether-7-O-beta-D-glucoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavone Glycoside
| Canonical Smiles | OCC1OC(Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(c(c2)OC)OC)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C23H24O11/c1-30-14-4-3-10(5-16(14)31-2)15-8-13(26)19-12(25)6-11(7-17(19)33-15)32-23-22(29)21(28)20(27)18(9-24)34-23/h3-8,18,20-25,27-29H,9H2,1-2H3 |
| InChIKey | URUMYDGZBWVMMP-UHFFFAOYSA-N |
| Formula | C23H24O11 |
| HBA | 11 |
| HBD | 5 |
| MW | 476.43 |
| Rotatable Bonds | 6 |
| TPSA | 168.28 |
| LogP | 0.36 |
| Number Rings | 4 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.35 |
| Exact Mass | 476.13 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Acacia sieberiana | Leguminosae/Fabaceae | Plantae | 546664 |
| 2 | Stachys aegyptiaca | Lamiaceae | Plantae | 1391947 |
Showing of synonyms
Luteolin-3',4'-dimethoxylether-7-O-beta-D-glucoside
- El-Desoky S.K, Hawas U.W, et al. (2007). A new flavone glucoside from Stachys aegyptiaca. Chemistry natural compounds, 2007, 43, 542–543. [View]
- Ngaffo CMN, Tchangna RSV, et al. (2020). Botanicals from the leaves of Acacia sieberiana had better cytotoxic effects than isolated phytochemicals towards MDR cancer cells lines.. Heliyon,2020, 6(11), e05412. [View] [PubMed]
Pubchem:
162875261
No compound-protein relationship available.
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 476.43 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 476.43 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 476.43 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 476.43 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 476.43 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 476.43 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -6.48
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- -5.16
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- -0.26
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.04
- Plasma Protein Binding
- 33.01
- 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
- 7.25
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.45
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.82
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.94
- 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
- -210.94
- Rat (Acute)
- 2.39
- Rat (Chronic Oral)
- 3.63
- Fathead Minnow
- 4.53
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 560.71
- Hydration Free Energy
- -3.37
- Log(D) at pH=7.4
- 1.11
- Log(P)
- 0.87
- Log S
- -4.32
- Log(Vapor Pressure)
- -10.47
- Melting Point
- 195.21
- pKa Acid
- 6.66
- pKa Basic
- 4.09
No predicted protein targets found for this compound.