Kaempferol 3,7,4'-tri-O-beta-glucoside
- Family: Plantae - Canellaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OC[C@H]1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)c2ccc(cc2)OC2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O |
|---|---|
| InChI | InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31?,32?,33?/m1/s1 |
| InChIKey | GZKTYMIMRMNEII-PHYWWMGLSA-N |
| Formula | C33H40O21 |
| HBA | 21 |
| HBD | 13 |
| MW | 772.66 |
| Rotatable Bonds | 10 |
| TPSA | 348.58 |
| LogP | -5.3 |
| Number Rings | 6 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 54 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.55 |
| Exact Mass | 772.21 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Warburgia ugandensis | Canellaceae | Plantae | 549619 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(c(c3=O)OC4CCCCO4)-c5ccc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(cc3=O)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(c2=O)c(oc(c23)cccc3)-c4ccc(cc4)OC5CCCCO5
Level: 3
Mol. Weight: 772.66 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1OC2CCCCO2
Level: 1
Mol. Weight: 772.66 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 772.66 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 772.66 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
- 8.01
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 1864.85
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.67
- Plasma Protein Binding
- 57.42
- 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
- 2.46
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- -44.6
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.07
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.69
- 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
- -3379000.59
- Rat (Acute)
- 2.64
- Rat (Chronic Oral)
- 5.27
- Fathead Minnow
- 4273.77
- 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
- 373350.95
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -2.26
- Log(P)
- -3.83
- Log S
- -3.6
- Log(Vapor Pressure)
- -12231.33
- Melting Point
- 291.02
- pKa Acid
- -52.53
- pKa Basic
- 7.31
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8413 |
| Capsid protein | Q9WBP8 | Q9WBP8_9VIRU | Adeno-associated virus - 1 | 3 | 0.8413 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8392 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.8392 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7508 |
| Periplasmic pH-dependent serine endoprotease DegQ | P39099 | DEGQ_ECOLI | Escherichia coli | 4 | 0.7508 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7405 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7405 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | O67060 | ISPE_AQUAE | Aquifex aeolicus | 3 | 0.7390 |
| 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | O67060 | ISPE_AQUAE | Aquifex aeolicus | 3 | 0.7390 |
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.7168 |
| Glucan 1,3-beta-glucosidase | P29717 | EXG1_CANAL | Candida albicans | 3 | 0.7168 |