Kaempferol 3-O-(6'''-p-coumaroylglucosyl-(1→2)-rhamnoside-7-O-glucoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OCC1OC(Oc2cc(O)c3c(c2)oc(c(c3=O)OC2OC(C)C(C(C2OC2OC(COC(=O)/C=C/c3ccc(cc3)O)C(C(C2O)O)O)O)O)c2ccc(cc2)O)C(C(C1O)O)O |
|---|---|
| InChI | InChI=1S/C42H46O22/c1-16-28(48)34(54)39(64-41-36(56)33(53)30(50)25(62-41)15-57-26(47)11-4-17-2-7-19(44)8-3-17)42(58-16)63-38-31(51)27-22(46)12-21(59-40-35(55)32(52)29(49)24(14-43)61-40)13-23(27)60-37(38)18-5-9-20(45)10-6-18/h2-13,16,24-25,28-30,32-36,39-46,48-50,52-56H,14-15H2,1H3/b11-4+ |
| InChIKey | GFXMZXPRAAYHIX-NYYWCZLTSA-N |
| Formula | C42H46O22 |
| HBA | 22 |
| HBD | 12 |
| MW | 902.81 |
| Rotatable Bonds | 12 |
| TPSA | 354.65 |
| LogP | -1.95 |
| Number Rings | 7 |
| Number Aromatic Rings | 4 |
| Heavy Atom Count | 64 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.43 |
| Exact Mass | 902.25 |
| Number of Lipinski Rule Violations | 3 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Mentha lavandulacea | Lamiaceae | Plantae | 21819 |
Showing of synonyms
No compound-protein relationship available.
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OC3C(OCCC3)Oc(c4=O)c(-c5ccccc5)oc(c46)cc(cc6)OC7CCCCO7
Level: 5
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OC3C(OCCC3)Oc(c4=O)coc(c45)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OC3C(OCCC3)Oc(c4=O)c(-c5ccccc5)oc(c46)cccc6
Level: 4
Mol. Weight: 902.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC(OCCC5)C5OC6CCCCO6
Level: 4
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OC3C(OCCC3)Oc(c4=O)coc(c45)cccc5
Level: 3
Mol. Weight: 902.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC(OCCC4)C4OC5CCCCO5
Level: 3
Mol. Weight: 902.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)oc(-c4ccccc4)c(c3=O)OC5CCCCO5
Level: 3
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OCC2CCCC(O2)OC3CCCOC3
Level: 2
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC(OCCC3)C3OC4CCCCO4
Level: 2
Mol. Weight: 902.81 g/mol
SMILES: O1CCCCC1Oc(cc2)cc(c23)occ(c3=O)OC4CCCCO4
Level: 2
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1-c(cc2=O)oc(c23)cc(cc3)OC4CCCCO4
Level: 2
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)oc(-c3ccccc3)c(c2=O)OC4CCCCO4
Level: 2
Mol. Weight: 902.81 g/mol
SMILES: O1CCCCC1COC(=O)C=Cc2ccccc2
Level: 1
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)occ(c2=O)OC3CCCCO3
Level: 1
Mol. Weight: 902.81 g/mol
SMILES: O=c1ccoc(c12)cc(cc2)OC3CCCCO3
Level: 1
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3
Level: 1
Mol. Weight: 902.81 g/mol
SMILES: C1OCCCC1OC2CCCCO2
Level: 1
Mol. Weight: 902.81 g/mol
SMILES: c1cccc(c12)occc2=O
Level: 0
Mol. Weight: 902.81 g/mol
SMILES: C1CCOCC1
Level: 0
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1
Level: 0
Mol. Weight: 902.81 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -6.59
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1855.18
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 243297.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.74
- Plasma Protein Binding
- -13.62
- 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
- 4.93
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -5652.97
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.9
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.05
- 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
- -441568945.67
- Rat (Acute)
- 2.34
- Rat (Chronic Oral)
- 6.02
- Fathead Minnow
- 557395.99
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 49656289.54
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -16.15
- Log(P)
- 0.64
- Log S
- -5.37
- Log(Vapor Pressure)
- -1635122.38
- Melting Point
- 250.22
- pKa Acid
- -11849.95
- pKa Basic
- -71.49
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.9060 |
| Dihydrofolate reductase | P00378 | DYR_CHICK | Gallus gallus | 3 | 0.8851 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 3 | 0.8571 |
| Prothrombin | P00734 | THRB_HUMAN | Homo sapiens | 4 | 0.8156 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7782 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7717 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7577 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.7574 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7400 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 4 | 0.7389 |
| Lactotransferrin | P24627 | TRFL_BOVIN | Bos taurus | 2 | 0.7348 |
| Glycogen synthase kinase-3 beta | P49841 | GSK3B_HUMAN | Homo sapiens | 3 | 0.7283 |
| Caffeoyl-CoA O-methyltransferase | Q40313 | CAMT_MEDSA | Medicago sativa | 3 | 0.7258 |
| Cyclin-dependent kinase 9 | P50750 | CDK9_HUMAN | Homo sapiens | 3 | 0.7253 |
| Disintegrin and metalloproteinase domain-containing protein 17 | P78536 | ADA17_HUMAN | Homo sapiens | 3 | 0.7170 |
| Ethylene receptor 1 | P49333 | ETR1_ARATH | Arabidopsis thaliana | 3 | 0.7124 |
| Avidin | P02701 | AVID_CHICK | Gallus gallus | 3 | 0.7118 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7054 |