Kaempferol 3-O-(4"'-p-coumaroylglucosyl)-(1→2)-rhamnoside-7-O-glucoside
- Family: Plantae - Lamiaceae
- Kingdom: Plantae
-
Class: Flavonoid
- Subclass: Flavonol Glycoside
| Canonical Smiles | OCC1OC(OC2C(OC(C(C2O)O)C)Oc2c(oc3c(c2=O)c(O)cc(c3)OC2OC(CO)C(C(C2O)O)O)c2ccc(cc2)O)C(C(C1OC(=O)/C=C/c1ccc(cc1)O)O)O |
|---|---|
| InChI | InChI=1S/C42H46O22/c1-16-28(49)32(53)39(64-41-35(56)33(54)37(25(15-44)61-41)62-26(48)11-4-17-2-7-19(45)8-3-17)42(57-16)63-38-30(51)27-22(47)12-21(58-40-34(55)31(52)29(50)24(14-43)60-40)13-23(27)59-36(38)18-5-9-20(46)10-6-18/h2-13,16,24-25,28-29,31-35,37,39-47,49-50,52-56H,14-15H2,1H3/b11-4+ |
| InChIKey | JZQLBOJBAPXUPX-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)OC2CCC(OC2)OC3C(OCCC3)Oc(c4=O)c(-c5ccccc5)oc(c46)cc(cc6)OC7CCCCO7
Level: 5
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OC2CCC(OC2)OC3C(OCCC3)Oc(c4=O)coc(c45)cc(cc5)OC6CCCCO6
Level: 4
Mol. Weight: 902.81 g/mol
SMILES: c1ccccc1C=CC(=O)OC2CCC(OC2)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)OC2CCC(OC2)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: 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: c1ccccc1C=CC(=O)OC2CCC(OC2)OC3CCCOC3
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: 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: C1OCCCC1OC(=O)C=Cc2ccccc2
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)
- -6.55
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Non-Absorbed
- Madin-Darby Canine Kidney
- 1893.47
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 248305.33
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.73
- Plasma Protein Binding
- -14.39
- 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
- 5.27
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Safe
- Bioconcentration Factor
- -5769.51
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.87
- 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
- -450658382.6
- Rat (Acute)
- 2.38
- Rat (Chronic Oral)
- 6.05
- Fathead Minnow
- 568869.25
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 50678634.55
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- -16.68
- Log(P)
- 0.53
- Log S
- -5.36
- Log(Vapor Pressure)
- -1668784.65
- Melting Point
- 245.26
- pKa Acid
- -12096.0
- pKa Basic
- -73.4
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Macrophage metalloelastase | P39900 | MMP12_HUMAN | Homo sapiens | 3 | 0.8829 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.8529 |
| Histone deacetylase 4 | P56524 | HDAC4_HUMAN | Homo sapiens | 3 | 0.8401 |
| Valacyclovir hydrolase | Q86WA6 | BPHL_HUMAN | Homo sapiens | 3 | 0.8174 |
| Epidermal growth factor receptor | P00533 | EGFR_HUMAN | Homo sapiens | 3 | 0.8036 |
| NADPH-dependent oxidoreductase 2-alkenal reductase | Q39172 | AER_ARATH | Arabidopsis thaliana | 3 | 0.7816 |
| Polyribonucleotide nucleotidyltransferase | A7ZS61 | PNP_ECO24 | Escherichia coli O139:H28 | 3 | 0.7711 |
| Polyprotein | Q80J95 | Q80J95_9CALI | Murine norovirus 1 | 3 | 0.7690 |
| High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 4 | 0.7670 |
| Beta-galactosidase | P00722 | BGAL_ECOLI | Escherichia coli | 4 | 0.7658 |
| Aldos-2-ulose dehydratase | P84193 | AUD_PHACH | Phanerodontia chrysosporium | 3 | 0.7626 |
| Threonine--tRNA ligase | P0A8M3 | SYT_ECOLI | Escherichia coli | 3 | 0.7465 |
| Nitric oxide synthase, inducible | P29477 | NOS2_MOUSE | Mus musculus | 3 | 0.7452 |
| 3-hydroxyanthranilate 3,4-dioxygenase | Q1LCS4 | 3HAO_CUPMC | Cupriavidus metallidurans | 2 | 0.7398 |
| Acetolactate synthase, chloroplastic | P17597 | ILVB_ARATH | Arabidopsis thaliana | 2 | 0.7055 |