Kaempferol-3-O-{[beta-D-xylopyranosyl(1→3)-alpha-L-rhamnopyranosyl(1→6)][alpha-L-rhamnopyranosyl(1→2)]}-beta-D-galactopyranoside
- Family: Plantae - Leguminosae/Fabaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Tetraglycoside
| Canonical Smiles | Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1OC1OC(COC2OC(C)C(C(C2O)OC2OCC(C(C2O)O)O)O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O)O |
|---|---|
| InChI | InChI=1S/C38H48O23/c1-11-21(43)26(48)29(51)37(56-11)61-34-27(49)24(46)19(10-54-36-30(52)32(22(44)12(2)55-36)59-35-28(50)23(45)17(42)9-53-35)58-38(34)60-33-25(47)20-16(41)7-15(40)8-18(20)57-31(33)13-3-5-14(39)6-4-13/h3-8,11-12,17,19,21-24,26-30,32,34-46,48-52H,9-10H2,1-2H3 |
| InChIKey | BMLXJHRQBRRIJE-UHFFFAOYSA-N |
| Formula | C38H48O23 |
| HBA | 23 |
| HBD | 13 |
| MW | 872.78 |
| Rotatable Bonds | 10 |
| TPSA | 367.04 |
| LogP | -4.08 |
| Number Rings | 7 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 61 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.61 |
| Exact Mass | 872.26 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Astragalus caprinus | Leguminosae/Fabaceae | Plantae | 1042474 |
Showing of synonyms
No compound-protein relationship available.
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCCO4)C(O3)Oc(c5=O)c(-c6ccccc6)oc(c57)cccc7
Level: 5
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCC(OC4CCCCO4)C(O3)Oc(c5=O)coc(c56)cccc6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6
Level: 4
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OCC2CCC(OC3CCCCO3)C(O2)Oc(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OC2CC(OCC2)OCC3CCCC(O3)Oc(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)c(-c4ccccc4)oc(c35)cccc5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OC(CO2)CCC2COC(OCC3)CC3OC4CCCCO4
Level: 3
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OCC2CCCC(O2)Oc(c3=O)coc(c34)cccc4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1OCC2CCC(CO2)OC3CCCCO3
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1COC(OCC2)CC2OC3CCCCO3
Level: 2
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: O1CCCCC1COC2CCCCO2
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: C1COCCC1OC2CCCCO2
Level: 1
Mol. Weight: 872.78 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 872.78 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 872.78 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 872.78 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.64
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 373.850
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- 49731.29
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.710
- Plasma Protein Binding
- -22.65
- 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
- 7.170
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1150.330
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.530
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.430
- 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
- -90254389.000
- Rat (Acute)
- 2.570
- Rat (Chronic Oral)
- 5.050
- Fathead Minnow
- 113935.980
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 10144069.760
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- -2.040
- Log(P)
- -1.26
- Log S
- -4.28
- Log(Vapor Pressure)
- -333986.33
- Melting Point
- 227.1
- pKa Acid
- -2375.07
- pKa Basic
- 5.39
| 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 | 0.8951 |
| Bromodomain-containing protein 2 | P25440 | BRD2_HUMAN | Homo sapiens | 3 | 0.8555 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 5 | 0.8368 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 3 | 0.8317 |
| Endothiapepsin | P11838 | CARP_CRYPA | Cryphonectria parasitica | 4 | 0.8302 |
| Ribosyldihydronicotinamide dehydrogenase [quinone] | P16083 | NQO2_HUMAN | Homo sapiens | 4 | 0.8105 |
| Gag-Pol polyprotein | P12497 | POL_HV1N5 | Human immunodeficiency virus type 1 group M subtype B | 3 | 0.7771 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7702 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7553 |
| Beta-glucuronidase | P05804 | BGLR_ECOLI | Escherichia coli | 3 | 0.7280 |
| Leucoanthocyanidin dioxygenase | Q96323 | LDOX_ARATH | Arabidopsis thaliana | 4 | 0.7229 |
| Nitric oxide synthase oxygenase | O34453 | NOSO_BACSU | Bacillus subtilis | 3 | 0.7228 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7215 |
| Carbonic anhydrase 2 | P00918 | CAH2_HUMAN | Homo sapiens | 3 | 0.7154 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7132 |