Tricin 5 O-beta-4C1-D-glucoside - Compound Card

Tricin 5 O-beta-4C1-D-glucoside

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Tricin 5 O-beta-4C1-D-glucoside

Structure
Zoomed Structure
  • Family: Plantae - Arecaceae
  • Kingdom: Plantae
  • Class: Flavonoid
Canonical Smiles OCC1O[C@H](Oc2cc(O)cc3c2c(=O)c(c(o3)c2cc(OC)c(c(c2)OC)O)O)[C@H](C([C@@H]1O)O)O
InChI InChI=1S/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)26)22-20(30)18(28)15-10(34-22)5-9(25)6-11(15)35-23-21(31)19(29)17(27)14(7-24)36-23/h3-6,14,17,19,21,23-27,29-31H,7H2,1-2H3/t14?,17-,19?,21+,23+/m1/s1
InChIKey LMICKWPUQGFNDW-GBPQRPMFSA-N
Formula C23H24O13
HBA 13
HBD 7
MW 508.43
Rotatable Bonds 6
TPSA 208.74
LogP -0.23
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 36
Formal Charge 0
Fraction CSP3 0.35
Exact Mass 508.12
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Hyphaene thebaica Arecaceae Plantae 115479

Showing of synonyms

  • Eldahshan OA, Ayoub NA, et al. (2008). Potential superoxide anion radical scavenging activity of doum palm (Hyphaene thebaica L.) leaves extract. Records of Natural Products,2008,2(3),83-93. [View]
Pubchem: 162817428

No compound-protein relationship available.

Structure

SMILES: c1ccccc1-c(cc2=O)oc(c23)cccc3OC4CCCCO4

Level: 2

Mol. Weight: 508.43 g/mol

Structure

SMILES: O=c1ccoc(c12)cccc2OC3CCCCO3

Level: 1

Mol. Weight: 508.43 g/mol

Structure

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

Level: 1

Mol. Weight: 508.43 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 508.43 g/mol

Structure

SMILES: C1CCOCC1

Level: 0

Mol. Weight: 508.43 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 508.43 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.61
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.49
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
0.99

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.87
Plasma Protein Binding
60.49
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Non-Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
13.41
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.87
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.03
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.78
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
-472.57
Rat (Acute)
2.26
Rat (Chronic Oral)
4.26
Fathead Minnow
4.28
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
632.34
Hydration Free Energy
-3.31
Log(D) at pH=7.4
-0.27
Log(P)
-0.97
Log S
-4.66
Log(Vapor Pressure)
-11.32
Melting Point
218.07
pKa Acid
4.68
pKa Basic
5.45
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9173
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.9173
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9128
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9128
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.9078
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.9078
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9066
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9066
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9056
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.9056
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.9017
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 4 0.9017
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8835
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.8835
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 5 0.8822
cGMP-specific 3',5'-cyclic phosphodiesterase O76074 PDE5A_HUMAN Homo sapiens 5 0.8822
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8799
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8799
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8710
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8710
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8697
ATP synthase subunit alpha, mitochondrial P19483 ATPA_BOVIN Bos taurus 3 0.8697
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8688
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8688
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.8615
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.8615
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8576
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8576
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.8407
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.8407
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8398
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.8398
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 3 0.8364
Lactoperoxidase A0A452E9Y6 PERL_CAPHI Capra hircus 3 0.8364
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8230
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.8230
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8207
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8207
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.8042
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 4 0.8042
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8018
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.8018
TetR family transcriptional regulator Q58L87 Q58L87_MYCSM Mycolicibacterium smegmatis 3 0.8002
TetR family transcriptional regulator Q58L87 Q58L87_MYCSM Mycolicibacterium smegmatis 3 0.8002
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7993
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7993
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7989
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7989
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7978
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.7978
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7949
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7949
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7893
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7893
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7878
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7878
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 4 0.7810
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 4 0.7810
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7715
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7715
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7660
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7660
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7659
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.7659
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7659
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7659
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7658
Genome polyprotein Q2YHF0 POLG_DEN4T Dengue virus type 4 3 0.7658
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7637
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7637
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7632
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.7632
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7616
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7616
Glucose-1-phosphate thymidylyltransferase Q9AGY4 Q9AGY4_ANETH Aneurinibacillus thermoaerophilus 4 0.7615
Glucose-1-phosphate thymidylyltransferase Q9AGY4 Q9AGY4_ANETH Aneurinibacillus thermoaerophilus 4 0.7615
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7602
Phospholipase A2, major isoenzyme P00592 PA21B_PIG Sus scrofa 3 0.7602
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7589
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7589
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7553
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7553
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.7542
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.7542
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7522
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7522
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7486
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7486
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7471
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7471
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 2 0.7444
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 2 0.7444
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 3 0.7432
Tyrosine-protein kinase SYK P43405 KSYK_HUMAN Homo sapiens 3 0.7432
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7404
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7404
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7316
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 4 0.7316
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7310
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7310
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7304
Laminarinase Q9WXN1 Q9WXN1_THEMA Thermotoga maritima 3 0.7304
Eukaryotic translation initiation factor 4E-1 P29557 IF4E1_WHEAT Triticum aestivum 4 0.7303
Eukaryotic translation initiation factor 4E-1 P29557 IF4E1_WHEAT Triticum aestivum 4 0.7303
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7286
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7286
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7262
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7262
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7246
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7246
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7233
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7233
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7229
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7229
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7219
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7219
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7185
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7185
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7144
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7144
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7132
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7132
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7093
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7093
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7066
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7066
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7048
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7048
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7047
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7047
Caspase-3 P42574 CASP3_HUMAN Homo sapiens 2 0.7042
Caspase-3 P42574 CASP3_HUMAN Homo sapiens 2 0.7042
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7037
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7037
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 4 0.7025
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 4 0.7025
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7015
Neuropilin-1 O14786 NRP1_HUMAN Homo sapiens 3 0.7015
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7003
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7003

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