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Rhamnocitrin-3-O-potassium sulphate

Family: Tamaricaceae
Kingdom: Plantae
Class: Flavonoid
- Subclass: Flavonol

Canonical Smiles	COc1cc(O)c2c(c1)oc(c(c2=O)OS(=O)(=O)O[K])c1ccc(cc1)O
InChI	InChI=1S/C16H12O9S.K/c1-23-10-6-11(18)13-12(7-10)24-15(8-2-4-9(17)5-3-8)16(14(13)19)25-26(20,21)22;/h2-7,17-18H,1H3,(H,20,21,22);/q;+1/p-1
InChIKey	KVYJAJJVZPUVIJ-UHFFFAOYSA-M
Formula	C₁₆H₁₁KO₉S
HBA	9
HBD	2
MW	418.42
Rotatable Bonds	5
TPSA	132.5
LogP	1.6
Number Rings	3
Number Aromatic Rings	3
Heavy Atom Count	27
Formal Charge	0
Fraction CSP3	0.06
Exact Mass	417.98
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.

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

Level: 1

Mol. Weight: 222.24 g/mol

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 146.14 g/mol

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp): -4.33
Human Oral Bioavailability 20%: Non-Bioavailable
Human Intestinal Absorption: Non-Absorbed
Madin-Darby Canine Kidney: -4.760
Human Oral Bioavailability 50%: Bioavailable
P-Glycoprotein Inhibitor: Inhibitor
P-Glycoprotein Substrate: Non-Substrate
Skin Permeability: -2.58

Distribution

Blood-Brain Barrier (CNS): -
Blood-Brain Barrier: Non-Penetrable
Fraction Unbound (Human): 1.450
Plasma Protein Binding: 19.11
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: Inhibitor
OATP1B3: Non-Inhibitor

Excretion

Clearance: 7.110
Organic Cation Transporter 2: Non-Inhibitor
Half-Life of Drug: -

Toxicity

AMES Mutagenesis: Toxic
Avian: Toxic
Bee: Safe
Bioconcentration Factor: 1.190
Biodegradation: Safe
Carcinogenesis: Safe
Crustacean: Toxic
Liver Injury I (DILI): Safe
Eye Corrosion: Safe
Eye Irritation: Toxic
Maximum Tolerated Dose: 0.050
Liver Injury II: Toxic
hERG Blockers: Safe
Daphnia Maga: 8.220
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: 2.300
Rat (Acute): 2.280
Rat (Chronic Oral): 1.490
Fathead Minnow: 5.280
Respiratory Disease: Toxic
Skin Sensitisation: Safe
SR-ARE: Safe
SR-ATAD5: Safe
SR-HSE: Safe
SR-MMP: Toxic
SR-p53: Safe

General Properties

Boiling Point: 478.460
Hydration Free Energy: -7.600
Log(D) at pH=7.4: 0.590
Log(P): 3.65
Log S: -3.32
Log(Vapor Pressure): -8.11
Melting Point: 194.31
pKa Acid: 7.09
pKa Basic: 0.35

Protein Name	UniProt ID	Entry Name	Species	#Pharmacophore Points	Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A	Q9AMP1	Q9AMP1_VIBHA	Vibrio harveyi	3	0.9800
Cathepsin S	P25774	CATS_HUMAN	Homo sapiens	3	0.9440
Ribosomal small subunit pseudouridine synthase A	P0AA43	RSUA_ECOLI	Escherichia coli	3	0.9405
ATP synthase subunit alpha, mitochondrial	P19483	ATPA_BOVIN	Bos taurus	3	0.9255
Polymerase basic protein 2	P31345	PB2_I75A3	Influenza A virus	3	0.9037
Bromodomain-containing protein 2	P25440	BRD2_HUMAN	Homo sapiens	3	0.8995
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.8727
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	4	0.8548
Cyclic dipeptide N-prenyltransferase	D1D8L6	D1D8L6_ASPFM	Neosartorya fumigata	3	0.8524
Bromodomain adjacent to zinc finger domain protein 2B	Q9UIF8	BAZ2B_HUMAN	Homo sapiens	3	0.8507
Capsid protein	Q9WBP8	Q9WBP8_9VIRU	Adeno-associated virus - 1	3	0.8448
Ras-related protein Ral-B	P11234	RALB_HUMAN	Homo sapiens	3	0.8447
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	3	0.8433
Major pollen allergen Bet v 1-A	P15494	BEV1A_BETPN	Betula pendula	3	0.8395
Rhodopsin kinase GRK1	P28327	GRK1_BOVIN	Bos taurus	3	0.8389
D-aminoacyl-tRNA deacylase	Q8IIS0	DTD_PLAF7	Plasmodium falciparum	3	0.8368
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	O02697	PK3CG_PIG	Sus scrofa	5	0.8354
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8259
APH(2'')-Id	O68183	O68183_ENTCA	Enterococcus casseliflavus	4	0.8244
DNA gyrase subunit A	P0AES5	GYRA_SHIFL	Shigella flexneri	3	0.8197
Mycocyclosin synthase	P9WPP7	CP121_MYCTU	Mycobacterium tuberculosis	3	0.8170
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	3	0.8143
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.8079
Peroxisome proliferator-activated receptor gamma	P37231	PPARG_HUMAN	Homo sapiens	3	0.8061
Epidermal growth factor receptor	P00533	EGFR_HUMAN	Homo sapiens	3	0.8041
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.8004
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7984
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	2	0.7978
UDP-N-acetylglucosamine 1-carboxyvinyltransferase	P33038	MURA_ENTCC	Enterobacter cloacae subsp. cloacae	3	0.7962
Beta-secretase 1	P56817	BACE1_HUMAN	Homo sapiens	3	0.7921
Flavin reductase (NADPH)	P30043	BLVRB_HUMAN	Homo sapiens	3	0.7892
HTH-type transcriptional regulator TtgR	Q9AIU0	TTGR_PSEPT	Pseudomonas putida	3	0.7886
Serine/threonine-protein kinase Chk1	O14757	CHK1_HUMAN	Homo sapiens	3	0.7865
3',5'-cyclic-AMP phosphodiesterase 4D	Q08499	PDE4D_HUMAN	Homo sapiens	4	0.7817
Albumin	P02768	ALBU_HUMAN	Homo sapiens	3	0.7805
Gag-Pol polyprotein	P12497	POL_HV1N5	Human immunodeficiency virus type 1 group M subtype B	3	0.7788
Death-associated protein kinase 1	P53355	DAPK1_HUMAN	Homo sapiens	5	0.7765
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	3	0.7764
Cytochrome P450 1A1	P04798	CP1A1_HUMAN	Homo sapiens	3	0.7759
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7759
Leucoanthocyanidin dioxygenase	Q96323	LDOX_ARATH	Arabidopsis thaliana	5	0.7728
Inosine-5'-monophosphate dehydrogenase	P50097	IMDH_TRIFO	Tritrichomonas foetus	3	0.7715
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q8DNV6	Q8DNV6_STRR6	Streptococcus pneumoniae	3	0.7693
Ribosomal protein S6 kinase alpha-3	P18654	KS6A3_MOUSE	Mus musculus	5	0.7670
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7670
Basic phospholipase A2 VRV-PL-VIIIa	P59071	PA2B8_DABRR	Daboia russelii	2	0.7643
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7624
Genome polyprotein	O92972	POLG_HCVJ4	Hepatitis C virus genotype 1b	3	0.7616
Histone deacetylase 4	P56524	HDAC4_HUMAN	Homo sapiens	3	0.7532
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7531
cGMP-specific 3',5'-cyclic phosphodiesterase	O76074	PDE5A_HUMAN	Homo sapiens	3	0.7528
Tetracycline repressor protein class D	P0ACT4	TETR4_ECOLX	Escherichia coli	3	0.7518
Serine/threonine-protein kinase pim-1	P11309	PIM1_HUMAN	Homo sapiens	4	0.7472
17beta-hydroxysteroid dehydrogenase	O93874	O93874_COCLU	Cochliobolus lunatus	3	0.7428
S-adenosylmethionine decarboxylase proenzyme	P17707	DCAM_HUMAN	Homo sapiens	4	0.7421
Lactotransferrin	P24627	TRFL_BOVIN	Bos taurus	2	0.7415
Prothrombin	P00734	THRB_HUMAN	Homo sapiens	3	0.7404
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7402
Tyrosine-protein kinase JAK2	O60674	JAK2_HUMAN	Homo sapiens	3	0.7401
Nitric oxide synthase oxygenase	O34453	NOSO_BACSU	Bacillus subtilis	3	0.7383
Ribosyldihydronicotinamide dehydrogenase [quinone]	P16083	NQO2_HUMAN	Homo sapiens	3	0.7337
Cytosolic IMP-GMP specific 5'-nucleotidase	Q5ZZB6	Q5ZZB6_LEGPH	Legionella pneumophila subsp. pneumophila	4	0.7329
Polyprotein	Q80J95	Q80J95_9CALI	Murine norovirus 1	4	0.7296
DNA-directed DNA polymerase	Q38087	DPOL_BPR69	Escherichia phage RB69	3	0.7295
Carbonic anhydrase 2	P00918	CAH2_HUMAN	Homo sapiens	3	0.7240
Orf1a polyprotein	Q692E5	Q692E5_CVHSA	SARS coronavirus TJF	2	0.7224
Bromodomain-containing protein 4	O60885	BRD4_HUMAN	Homo sapiens	3	0.7213
3-phosphoinositide-dependent protein kinase 1	O15530	PDPK1_HUMAN	Homo sapiens	3	0.7201
tyrosine--tRNA ligase	Q4QFJ7	Q4QFJ7_LEIMA	Leishmania major	3	0.7196
Vitamin D3 dihydroxylase	P18326	CPXE_STRGO	Streptomyces griseolus	3	0.7195
Vitamin D3 dihydroxylase	P18326	CPXE_STRGO	Streptomyces griseolus	3	0.7187
Casein kinase II subunit alpha	P68400	CSK21_HUMAN	Homo sapiens	4	0.7187
Heat shock protein HSP 90-alpha	P07900	HS90A_HUMAN	Homo sapiens	3	0.7175
D-alanyl-D-alanine carboxypeptidase	P15555	DAC_STRSR	Streptomyces sp	3	0.7173
Mitogen-activated protein kinase 14	Q16539	MK14_HUMAN	Homo sapiens	3	0.7168
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	4	0.7142
Histamine N-methyltransferase	P50135	HNMT_HUMAN	Homo sapiens	4	0.7130
WxcM-like protein	Q12KT8	Q12KT8_SHEDO	Shewanella denitrificans	3	0.7130
5-formyltetrahydrofolate cyclo-ligase	P75430	MTHFS_MYCPN	Mycoplasma pneumoniae	2	0.7127
UDP-galactopyranose mutase	Q48485	GLF1_KLEPN	Klebsiella pneumoniae	3	0.7112
cAMP-dependent protein kinase catalytic subunit alpha	P00517	KAPCA_BOVIN	Bos taurus	4	0.7103
Fibroblast growth factor receptor 2	P21802	FGFR2_HUMAN	Homo sapiens	3	0.7085
Myosin heavy chain, striated muscle	P24733	MYS_ARGIR	Argopecten irradians	3	0.7081
Serine/threonine-protein kinase PLK1	P53350	PLK1_HUMAN	Homo sapiens	3	0.7077
Gag-Pol polyprotein	O12158	POL_HV192	Human immunodeficiency virus type 1 group M subtype C	3	0.7049
Prostaglandin reductase 3	Q8N4Q0	PTGR3_HUMAN	Homo sapiens	3	0.7046
Retinoic acid receptor RXR-alpha	P19793	RXRA_HUMAN	Homo sapiens	2	0.7032
cGMP-dependent 3',5'-cyclic phosphodiesterase	O00408	PDE2A_HUMAN	Homo sapiens	3	0.7009

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