Galloylhexose - Compound Card

Galloylhexose

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Galloylhexose

Structure
Zoomed Structure
  • Family: Plantae - Tamaricaceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Phenolic Acid
Canonical Smiles O=CC(C(C(C(COC(=O)c1cc(O)c(c(c1)O)O)O)O)O)O
InChI InChI=1S/C13H16O10/c14-3-8(17)11(20)12(21)9(18)4-23-13(22)5-1-6(15)10(19)7(16)2-5/h1-3,8-9,11-12,15-21H,4H2
InChIKey SMZJCCHIPATQCN-UHFFFAOYSA-N
Formula C13H16O10
HBA 10
HBD 7
MW 332.26
Rotatable Bonds 7
TPSA 184.98
LogP -2.4
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.38
Exact Mass 332.07
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Tamarix articulata Tamaricaceae Plantae 189786

Showing of synonyms

  • Shaalan Y.M, Handoussa H, et al. (2018). Destabilizing the interplay between miR-1275 and IGF2BPs by Tamarix articulata and quercetin in hepatocellular carcinoma. Nat Prod Res,2018,32(18),2217-2220. [View] [PubMed]
Pubchem: 19737036

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 332.26 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-6.07
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-5.540
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.73

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.310
Plasma Protein Binding
1.66
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
11.930
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
-2.910
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.170
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.710
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
3.070
Rat (Acute)
1.940
Rat (Chronic Oral)
3.540
Fathead Minnow
3.860
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
514.030
Hydration Free Energy
-15.870
Log(D) at pH=7.4
-1.410
Log(P)
-1.7
Log S
-1.9
Log(Vapor Pressure)
-11.68
Melting Point
163.64
pKa Acid
4.17
pKa Basic
6.51
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9291
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.9239
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9171
rRNA N-glycosylase D9J2T9 D9J2T9_MOMBA Momordica balsamina 3 0.9091
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 3 0.9075
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9047
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 3 0.9038
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.9004
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8999
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.8894
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8856
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8828
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.8809
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8805
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8787
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8774
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8715
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8676
Aldos-2-ulose dehydratase P84193 AUD_PHACH Phanerodontia chrysosporium 3 0.8669
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8605
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8550
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.8534
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.8524
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.8511
Hypoxanthine-guanine phosphoribosyltransferase P00492 HPRT_HUMAN Homo sapiens 4 0.8498
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8492
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8480
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8452
Flavin-dependent monooxygenase Q93L51 TETX_BACT4 Bacteroides thetaiotaomicron 3 0.8451
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 4 0.8440
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8381
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.8346
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 3 0.8332
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8271
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.8258
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8255
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.8213
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.8196
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8165
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8156
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.8109
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.8100
DNA gyrase subunit A P0AES5 GYRA_SHIFL Shigella flexneri 3 0.8091
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8053
Nucleoside diphosphate kinase A 2 P52175 NDKA2_BOVIN Bos taurus 4 0.8000
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7897
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7877
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7875
Serpin domain-containing protein H0ZQY2 H0ZQY2_TAEGU Taeniopygia guttata 3 0.7875
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7846
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7823
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 5 0.7798
Purine nucleoside phosphorylase P55859 PNPH_BOVIN Bos taurus 4 0.7781
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7770
Macrophage metalloelastase P39900 MMP12_HUMAN Homo sapiens 3 0.7766
Gag-Pol polyprotein P04584 POL_HV2RO Human immunodeficiency virus type 2 subtype A 4 0.7760
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7727
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7717
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 3 0.7713
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7677
Eukaryotic translation initiation factor 4E-1 P29557 IF4E1_WHEAT Triticum aestivum 4 0.7660
Nuclear receptor subfamily 5 group A member 2 O00482 NR5A2_HUMAN Homo sapiens 4 0.7660
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7652
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 5 0.7619
Tannase B3Y018 B3Y018_LACPN Lactiplantibacillus plantarum 4 0.7598
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 4 0.7550
Ribosomal RNA small subunit methyltransferase NEP1 Q06287 NEP1_YEAST Saccharomyces cerevisiae 4 0.7537
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 4 0.7536
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7528
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 4 0.7522
Deoxycytidine kinase P27707 DCK_HUMAN Homo sapiens 4 0.7510
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7506
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7498
Acetyltransferase GNAT family protein Q8KRB5 Q8KRB5_STRCL Streptomyces clavuligerus 3 0.7496
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.7488
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7475
Ribonuclease J H9CZL7 H9CZL7_DEIRD Deinococcus radiodurans 3 0.7443
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7438
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 5 0.7428
Succinyl-CoA:acetate CoA-transferase B3EY95 SCACT_ACEAC Acetobacter aceti 3 0.7427
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 3 0.7423
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7422
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7422
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.7415
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7406
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7383
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7372
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7354
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 4 0.7335
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7334
Single-strand selective monofunctional uracil DNA glycosylase Q9YGN6 SMUG1_XENLA Xenopus laevis 4 0.7326
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7320
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 4 0.7318
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 4 0.7296
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7290
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7266
Bifunctional adenosylcobalamin biosynthesis protein CobU Q05599 COBU_SALTY Salmonella typhimurium 4 0.7257
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 5 0.7256
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7245
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7226
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 4 0.7222
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 4 0.7222
Tyrosine-protein kinase JAK1 P23458 JAK1_HUMAN Homo sapiens 3 0.7186
Uracil phosphoribosyltransferase Q26998 UPP_TOXGO Toxoplasma gondii 3 0.7185
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7169
14-3-3 protein gamma P61981 1433G_HUMAN Homo sapiens 3 0.7162
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7155
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7153
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7140
Serine/threonine-protein kinase RAD53 P22216 RAD53_YEAST Saccharomyces cerevisiae 4 0.7139
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7138
Serine/threonine-protein kinase N1 Q16512 PKN1_HUMAN Homo sapiens 3 0.7125
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7122
Purine nucleoside phosphorylase B9JYS2 B9JYS2_AGRVS Agrobacterium vitis 4 0.7109
Eukaryotic translation initiation factor 4E type 3 Q9DBB5 IF4E3_MOUSE Mus musculus 3 0.7099
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7090
Cyclic GMP-AMP phosphodiesterase SMPDL3A Q92484 ASM3A_HUMAN Homo sapiens 2 0.7083
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7068
Lysozyme C II P11941 LYSC2_ONCMY Oncorhynchus mykiss 3 0.7067
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.7058
Aurora kinase A O14965 AURKA_HUMAN Homo sapiens 3 0.7051
Uridine phosphorylase Q9KT71 Q9KT71_VIBCH Vibrio cholerae serotype O1 4 0.7048
Small heat shock protein StHsp14.0 Q970D9 Q970D9_SULTO Sulfurisphaera tokodaii 3 0.7046
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7046
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 2 0.7040
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7038
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7028
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7026
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7025
Glucose-1-phosphate thymidylyltransferase Q9AGY4 Q9AGY4_ANETH Aneurinibacillus thermoaerophilus 4 0.7019
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7017
Virulence sensor histidine kinase PhoQ P0DM80 PHOQ_SALTY Salmonella typhimurium 3 0.7017
Proto-oncogene tyrosine-protein kinase receptor Ret P07949 RET_HUMAN Homo sapiens 3 0.7006
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7003

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