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Kaempferol 3,7-disodium sulphate

Family: Plantae - Tamaricaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonoid 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)
InChIKey	CBWPMMFEOJLIPC-UHFFFAOYSA-N
Formula	C₁₅H₁₀O₁₂S₂
HBA	10
HBD	4
MW	446.37
Rotatable Bonds	5
TPSA	197.87
LogP	1.23
Number Rings	3
Number Aromatic Rings	3
Heavy Atom Count	29
Formal Charge	0
Fraction CSP3	0.0
Exact Mass	445.96
Number of Lipinski Rule Violations	0

#	Species	Family	Kingdom	NCBI Taxonomy ID
1	Reaumuria vermiculata	Tamaricaceae	Plantae	1518163
2	Reaumuria mucronata	Tamaricaceae	Plantae	1518170

Showing of synonyms

Nawwar MA, Ayoub NA, et al. (2012). Cytotoxic ellagitannins from Reaumuria vermiculata. Fitoterapia,2012,83(7),1256-1266. [View] [PubMed]
Nawwar MAM, Ishak MS, et al. (1977). Flavonoids of Reaumuria mucronata and Thymelaea hirsuta. Phytochemistry,1977,16(8),1319-1320. [View]

Pubchem: 12988285

Cas: 64291-85-6

Zinc: ZINC000014757197

Nmrshiftdb2: 70060066

No compound-protein relationship available.

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

Level: 1

Mol. Weight: 446.37 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 446.37 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 446.37 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -6.06
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -5.320
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Non-Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -1.46

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.030
Plasma Protein Binding: 67.94
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: 5.310
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Safe
Avian: Toxic
Bee: Safe
Bioconcentration Factor: 0.870
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Safe
Liver Injury I (DILI): Toxic
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.530
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 4.620
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: 2.250
Rat (Acute): 1.850
Rat (Chronic Oral): 3.430
Fathead Minnow: 3.920
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: 539.850
Hydration Free Energy: -6.380
Log(D) at pH=7.4: -0.700
Log(P): -1.18
Log S: -1.3
Log(Vapor Pressure): -12.99
Melting Point: 205.71
pKa Acid: 8.35
pKa Basic: 1.81

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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