Kaempferol 3,7-disulphate - Compound Card

Kaempferol 3,7-disulphate

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Kaempferol 3,7-disulphate

Structure
Zoomed Structure
  • Family: Plantae - Asteraceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavonol Sulphate
Canonical Smiles Oc1ccc(cc1)c1oc2cc(cc(c2c(=O)c1OS(=O)(=O)[O-])O)OS(=O)(=O)[O-]
InChI InChI=1S/C15H10O12S2/c16-8-3-1-7(2-4-8)14-15(27-29(22,23)24)13(18)12-10(17)5-9(6-11(12)25-14)26-28(19,20)21/h1-6,16-17H,(H,19,20,21)(H,22,23,24)/p-2
InChIKey CBWPMMFEOJLIPC-UHFFFAOYSA-L
Formula C15H8O12S2-2
HBA 12
HBD 2
MW 444.35
Rotatable Bonds 5
TPSA 203.53
LogP 0.55
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 29
Formal Charge -2
Fraction CSP3 0.0
Exact Mass 443.95
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Conyza dioscoridis Asteraceae Plantae 264977

Showing of synonyms

  • Ahmed AA, Meek FR, et al. (1987). Sulfated and non-sulfated flavonoids from Pluchea dioscoridis. Journal of Natural Products,1987,50(2),311. [View]

No compound-protein relationship available.

Structure

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

Level: 1

Mol. Weight: 444.35 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 444.35 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 444.35 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.04
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.290
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.06

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.080
Plasma Protein Binding
70.26
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-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
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.380
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Toxic
Bee
Safe
Bioconcentration Factor
0.800
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Toxic
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
0.750
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.880
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
1.760
Rat (Acute)
2.040
Rat (Chronic Oral)
2.770
Fathead Minnow
3.870
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
537.180
Hydration Free Energy
-5.670
Log(D) at pH=7.4
-1.300
Log(P)
2.23
Log S
-1.94
Log(Vapor Pressure)
-12.27
Melting Point
198.7
pKa Acid
7.16
pKa Basic
0.82
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9479
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9479
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.9153
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.9153
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8714
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8714
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.8672
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 3 0.8672
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8640
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8640
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8494
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8494
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8470
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8470
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8454
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 3 0.8454
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.8435
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 3 0.8435
L-methionine gamma-lyase Q84AR1 Q84AR1_CITFR Citrobacter freundii 4 0.8351
L-methionine gamma-lyase Q84AR1 Q84AR1_CITFR Citrobacter freundii 4 0.8351
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8266
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.8266
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8230
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.8230
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8038
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8038
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8011
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.8011
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7949
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7949
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7943
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 5 0.7943
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7929
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 3 0.7929
UDP-N-acetylglucosamine 1-carboxyvinyltransferase P33038 MURA_ENTCC Enterobacter cloacae subsp. cloacae 3 0.7927
UDP-N-acetylglucosamine 1-carboxyvinyltransferase P33038 MURA_ENTCC Enterobacter cloacae subsp. cloacae 3 0.7927
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7792
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7792
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7766
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7766
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7700
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7700
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.7626
Angiotensin-converting enzyme 2 Q9BYF1 ACE2_HUMAN Homo sapiens 3 0.7626
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7551
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7551
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.7531
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.7531
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7522
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7522
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7508
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7508
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7493
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 3 0.7493
Beta-glucuronidase P05804 BGLR_ECOLI Escherichia coli 3 0.7464
Beta-glucuronidase P05804 BGLR_ECOLI Escherichia coli 3 0.7464
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7448
Mitogen-activated protein kinase 1 P63086 MK01_RAT Rattus norvegicus 3 0.7448
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.7433
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.7433
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 4 0.7427
S-adenosylmethionine decarboxylase proenzyme P17707 DCAM_HUMAN Homo sapiens 4 0.7427
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7382
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.7382
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7382
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7382
Oxygenase Q194P4 Q194P4_STRAA Streptomyces argillaceus 3 0.7349
Oxygenase Q194P4 Q194P4_STRAA Streptomyces argillaceus 3 0.7349
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7318
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7318
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7297
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7297
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7285
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7285
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7245
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7245
5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase Q8U0R7 PURP_PYRFU Pyrococcus furiosus 3 0.7234
5-formaminoimidazole-4-carboxamide-1-(beta)-D-ribofuranosyl 5'-monophosphate synthetase Q8U0R7 PURP_PYRFU Pyrococcus furiosus 3 0.7234
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7223
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7223
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7191
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7191
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7188
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7188
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7114
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7114
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7113
Deacetoxycephalosporin C synthase P18548 CEFE_STRCL Streptomyces clavuligerus 3 0.7113
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 3 0.7092
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 3 0.7092
Myosin heavy chain, striated muscle P24733 MYS_ARGIR Argopecten irradians 3 0.7039
Myosin heavy chain, striated muscle P24733 MYS_ARGIR Argopecten irradians 3 0.7039
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7018
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.7018
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7017
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.7017

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