Tamarixetin-7-O-methylether - Compound Card

Tamarixetin-7-O-methylether

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Tamarixetin-7-O-methylether

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Flavone
Canonical Smiles COc1cc2OC(c3ccc(c(c3)O)OC)C(C(=O)c2c(c1)O)O
InChI InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3
InChIKey SVPNMFZMHPLGRR-UHFFFAOYSA-N
Formula C17H16O7
HBA 7
HBD 3
MW 332.31
Rotatable Bonds 3
TPSA 105.45
LogP 1.79
Number Rings 3
Number Aromatic Rings 2
Heavy Atom Count 24
Formal Charge 0
Fraction CSP3 0.24
Exact Mass 332.09
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Boscia angustifolia Capparaceae Plantae 511493

Showing of synonyms

  • Salem M, Hussein S, et al. (2016). Phytochemical investigation of Boscia angustifolia A. Rich. (Capparaceae). Biochemical Systematics and Ecology, 2016, 65, 202-204. [View]
Pubchem: 11256019
Chebi: 175238
Nmrshiftdb2: 70013420

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)OC(CC2=O)c3ccccc3

Level: 1

Mol. Weight: 332.31 g/mol

Structure

SMILES: c1cccc(c12)OCCC2=O

Level: 0

Mol. Weight: 332.31 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 332.31 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.87
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.910
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.49

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.130
Plasma Protein Binding
41.43
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
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
11.730
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.990
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.240
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.220
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
2.950
Rat (Acute)
2.060
Rat (Chronic Oral)
2.890
Fathead Minnow
4.200
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
430.050
Hydration Free Energy
-10.310
Log(D) at pH=7.4
2.490
Log(P)
1.77
Log S
-4.41
Log(Vapor Pressure)
-7.37
Melting Point
181.57
pKa Acid
6.63
pKa Basic
2.63
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9765
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9366
Thymidine phosphorylase Q7CP66 TYPH_SALTY Salmonella typhimurium 3 0.9096
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.8954
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8838
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8788
Serine/threonine-protein kinase pim-1 P11309 PIM1_HUMAN Homo sapiens 3 0.8768
Cyclic dipeptide N-prenyltransferase D1D8L6 D1D8L6_ASPFM Neosartorya fumigata 3 0.8748
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8728
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.8694
Anthocyanidin 3-O-glucosyltransferase UFGT P51094 UFOG_VITVI Vitis vinifera 5 0.8662
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8634
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8600
Diphtheria toxin P00588 DTX_CORBE Corynephage beta 3 0.8593
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8589
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.8574
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.8570
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8542
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8526
Heat shock protein 75 kDa, mitochondrial Q12931 TRAP1_HUMAN Homo sapiens 4 0.8520
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8516
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8513
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.8511
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8490
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8486
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8468
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8464
Lactoperoxidase P80025 PERL_BOVIN Bos taurus 3 0.8455
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8454
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8443
Fibroblast growth factor receptor 2 P21802 FGFR2_HUMAN Homo sapiens 3 0.8419
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.8394
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.8343
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 4 0.8342
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8334
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8322
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8291
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8287
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 5 0.8286
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8280
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.8265
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.8224
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8210
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.8191
Kinesin-like protein KIF11 P52732 KIF11_HUMAN Homo sapiens 3 0.8160
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 3 0.8159
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8123
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8117
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8113
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8095
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8066
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8029
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.8017
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7979
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7970
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7932
Cytochrome P450 Q93H81 Q93H81_STRAX Streptomyces avermitilis 3 0.7926
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.7914
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.7911
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.7905
Fatty acid-binding protein, intestinal P12104 FABPI_HUMAN Homo sapiens 3 0.7903
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7894
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 3 0.7888
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 3 0.7871
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7841
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 3 0.7840
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7838
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7826
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7823
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7804
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7799
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7788
HTH-type transcriptional regulator QacR P0A0N4 QACR_STAAU Staphylococcus aureus 4 0.7785
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7776
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase P0AF12 MTNN_ECOLI Escherichia coli 3 0.7770
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7764
Glycosyltransferase A4F1R4 A4F1R4_CLITE Clitoria ternatea 5 0.7759
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7758
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7739
DNA gyrase subunit A P0AES5 GYRA_SHIFL Shigella flexneri 3 0.7726
Quercetin 2,3-dioxygenase Q7SIC2 QDOI_ASPJA Aspergillus japonicus 4 0.7722
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7707
Histidine kinase 4 Q9C5U0 AHK4_ARATH Arabidopsis thaliana 4 0.7681
Phosphodiesterase Q8WQX9 Q8WQX9_9TRYP Trypanosoma brucei 3 0.7656
C-1-tetrahydrofolate synthase, cytoplasmic P11586 C1TC_HUMAN Homo sapiens 3 0.7646
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 4 0.7636
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7621
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7601
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7588
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7557
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7549
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7544
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.7535
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7504
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7502
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 3 0.7499
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7494
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7490
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7479
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7473
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7462
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.7448
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7446
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 3 0.7440
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7424
GTPase KRas P01116 RASK_HUMAN Homo sapiens 3 0.7407
Cytochrome P450 1A1 P04798 CP1A1_HUMAN Homo sapiens 3 0.7374
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7362
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 3 0.7348
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7345
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7340
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7331
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7324
Metallo-beta-lactamase type 2 P52699 BLAB_SERMA Serratia marcescens 3 0.7323
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7322
Heat shock protein HSP 90-beta P08238 HS90B_HUMAN Homo sapiens 3 0.7318
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 3 0.7316
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.7316
Regucalcin Q64374 RGN_MOUSE Mus musculus 3 0.7306
UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase Q8DNV6 Q8DNV6_STRR6 Streptococcus pneumoniae 3 0.7304
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7282
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7278
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7277
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7273
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7265
Pentalenic acid synthase Q825I8 CYP28_STRAW Streptomyces avermitilis 2 0.7262
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7253
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.7247
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.7241
Peptidyl-prolyl cis-trans isomerase FKBP5 Q13451 FKBP5_HUMAN Homo sapiens 3 0.7233
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7224
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7216
Isoflavone 4'-O-methyltransferase Q29U70 I4OMT_MEDTR Medicago truncatula 3 0.7215
FMN-dependent NAD(P)H:quinone oxidoreductase 1 Q9I5F3 AZOR1_PSEAE Pseudomonas aeruginosa 2 0.7204
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7204
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7190
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7185
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7165
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7154
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7143
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7137
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7124
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 4 0.7123
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 3 0.7103
Peripheral plasma membrane protein CASK O14936 CSKP_HUMAN Homo sapiens 3 0.7099
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 2 0.7097
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 3 0.7093
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7087
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 4 0.7084
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 TAB1_HUMAN Homo sapiens 3 0.7072
Dihydroflavonol 4-reductase P51110 DFRA_VITVI Vitis vinifera 6 0.7067
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7053
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7052
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7048
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 4 0.7027
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 3 0.7018
dTDP-4-dehydrorhamnose 3,5-epimerase A0A6L7H6N0 A0A1S0QLH9_BACAN Bacillus anthracis 3 0.7013
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.7007
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7006

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