3,3',4-tri-O-methylellagic acid 4'-sulphate - Compound Card

3,3',4-tri-O-methylellagic acid 4'-sulphate

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3,3',4-tri-O-methylellagic acid 4'-sulphate

Structure
Zoomed Structure
  • Family: Plantae - Euphorbiaceae
  • Kingdom: Plantae
  • Class: Tannin
    • Subclass: Hydrolyzable Tannin
Canonical Smiles COc1c(cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)OC)OC)OS(=O)(=O)O
InChI InChI=1S/C17H12O11S/c1-23-8-4-6-10-11-7(17(19)26-14(10)12(8)24-2)5-9(28-29(20,21)22)13(25-3)15(11)27-16(6)18/h4-5H,1-3H3,(H,20,21,22)
InChIKey ZDODLZJNTUVFCL-UHFFFAOYSA-N
Formula C17H12O11S
HBA 10
HBD 1
MW 424.34
Rotatable Bonds 5
TPSA 151.71
LogP 1.7
Number Rings 4
Number Aromatic Rings 4
Heavy Atom Count 29
Formal Charge 0
Fraction CSP3 0.18
Exact Mass 424.01
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Euphorbia retusa Euphorbiaceae Plantae 1091645

Showing of synonyms

  • Elgamal A, El Raey M, et al. (2021). Phytochemical profiling and anti-aging activities of Euphorbia retusa extract: In silico and in vitro studies. Arabian Journal of Chemistry, 2021, 14(6), 103159. [View]
Pubchem: 14777401

No compound-protein relationship available.

Structure

SMILES: c12c3c4c(=O)oc2cccc1c(=O)oc3ccc4

Level: 0

Mol. Weight: 424.34 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.36
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-5.160
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.42

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.480
Plasma Protein Binding
71.0
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
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
4.040
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.290
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.910
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.010
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
-6.320
Rat (Acute)
2.270
Rat (Chronic Oral)
2.980
Fathead Minnow
4.370
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
529.020
Hydration Free Energy
-5.380
Log(D) at pH=7.4
3.360
Log(P)
-0.9
Log S
-2.69
Log(Vapor Pressure)
-10.1
Melting Point
220.71
pKa Acid
6.08
pKa Basic
0.33
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.9459
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.9227
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.9194
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8949
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.8792
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8666
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 4 0.8412
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.8405
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8386
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8313
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8253
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8196
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.8130
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7942
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 4 0.7882
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7855
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7758
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.7720
Cytosolic purine 5'-nucleotidase P49902 5NTC_HUMAN Homo sapiens 3 0.7718
Riboflavin synthase P0AFU8 RISA_ECOLI Escherichia coli 4 0.7710
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.7706
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 3 0.7618
Putative secreted protein C9Z6T8 C9Z6T8_STRSW Streptomyces scabiei 4 0.7581
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7533
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.7512
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7508
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7474
Poly [ADP-ribose] polymerase tankyrase-2 Q9H2K2 TNKS2_HUMAN Homo sapiens 3 0.7469
Nucleoprotein P33469 NCAP_CVHOC Human coronavirus OC43 3 0.7450
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7433
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 4 0.7425
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7398
UTP-monosaccharide-1-phosphate uridylyltransferase D3G6S4 D3G6S4_LEIMA Leishmania major 3 0.7350
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 3 0.7300
Tubulin alpha-1B chain P81947 TBA1B_BOVIN Bos taurus 4 0.7282
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7276
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7271
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7264
Tubulin alpha chain D0VWZ0 D0VWZ0_SHEEP Ovis aries 3 0.7254
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7239
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 3 0.7224
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7211
Homoserine dehydrogenase P31116 DHOM_YEAST Saccharomyces cerevisiae 3 0.7210
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7147
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7126
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 2 0.7114
IAG-nucleoside hydrolase Q9GPQ4 Q9GPQ4_TRYVI Trypanosoma vivax 3 0.7087
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7047
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7028
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7022
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 3 0.7007

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