Kaempferol-3-O-potassium sulphate-4′,7-dimethyl ether - Compound Card

Kaempferol-3-O-potassium sulphate-4′,7-dimethyl ether

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Kaempferol-3-O-potassium sulphate-4′,7-dimethyl ether

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol
Canonical Smiles COc1ccc(cc1)c1oc2cc(OC)cc(c2c(=O)c1OS(=O)(=O)O[K])O
InChI InChI=1S/C17H14O9S.K/c1-23-10-5-3-9(4-6-10)16-17(26-27(20,21)22)15(19)14-12(18)7-11(24-2)8-13(14)25-16;/h3-8,18H,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKey ACYNHLJMHDJGAR-UHFFFAOYSA-M
Formula C17H13KO9S
HBA 9
HBD 1
MW 432.45
Rotatable Bonds 6
TPSA 121.5
LogP 1.91
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 28
Formal Charge 0
Fraction CSP3 0.12
Exact Mass 431.99
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix balansae Tamaricaceae Plantae 512632

Showing of synonyms

  • Benmerache A, Benteldjoune M, et al. (2017). Chemical composition, antioxidant and antibacterial activities of Tamarix balansae J. Gay aerial parts. Nat Prod Res,2017,31(24),2828-2835. [View] [PubMed]

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(cc2=O)-c3ccccc3

Level: 1

Mol. Weight: 432.45 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 432.45 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 432.45 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.07
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-4.630
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.75

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.460
Plasma Protein Binding
14.27
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
4.990
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Safe
Bioconcentration Factor
1.490
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.120
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
8.790
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
-1.700
Rat (Acute)
2.260
Rat (Chronic Oral)
1.300
Fathead Minnow
5.240
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
493.790
Hydration Free Energy
-5.670
Log(D) at pH=7.4
0.920
Log(P)
4.23
Log S
-4.54
Log(Vapor Pressure)
-7.67
Melting Point
171.35
pKa Acid
5.01
pKa Basic
0.76
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9802
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9462
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 3 0.9100
Polymerase basic protein 2 P31345 PB2_I75A3 Influenza A virus 3 0.9041
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.8890
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8869
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8794
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.8676
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.8659
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8623
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8591
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8547
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8524
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8501
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8472
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.8381
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8376
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8270
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8270
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8260
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8218
DNA gyrase subunit A P0AES5 GYRA_SHIFL Shigella flexneri 3 0.8215
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.8189
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8183
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8177
UDP-N-acetylglucosamine 1-carboxyvinyltransferase P33038 MURA_ENTCC Enterobacter cloacae subsp. cloacae 3 0.8144
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8126
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8028
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8004
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7986
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 4 0.7889
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7824
L-methionine gamma-lyase Q84AR1 Q84AR1_CITFR Citrobacter freundii 4 0.7798
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7768
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7765
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7728
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 3 0.7707
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7647
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7599
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7564
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7542
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7537
Beta-1,4-galactosyltransferase 1 P08037 B4GT1_BOVIN Bos taurus 3 0.7532
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7513
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7502
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 4 0.7501
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7480
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7447
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 4 0.7392
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 3 0.7385
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7380
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7380
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7362
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7319
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 5 0.7297
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7296
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7287
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7274
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 3 0.7257
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7253
Vitamin D3 dihydroxylase P18326 CPXE_STRGO Streptomyces griseolus 3 0.7247
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7193
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 4 0.7190
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7186
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7186
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7176
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 3 0.7173
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7138
Phosphodiesterase Q8WQX9 Q8WQX9_9TRYP Trypanosoma brucei 3 0.7137
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.7109
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7101
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 2 0.7062
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7061
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7056
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7055
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7030
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7017
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 3 0.7003
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7001

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