4-methylcatechol diacetate - Compound Card

4-methylcatechol diacetate

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4-methylcatechol diacetate

Structure
Zoomed Structure
  • Family: Chenopodiaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles CC(=O)Oc1cc(C)ccc1OC(=O)C
InChI InChI=1S/C11H12O4/c1-7-4-5-10(14-8(2)12)11(6-7)15-9(3)13/h4-6H,1-3H3
InChIKey AOPKLCBVSXXATF-UHFFFAOYSA-N
Formula C11H12O4
HBA 4
HBD 0
MW 208.21
Rotatable Bonds 2
TPSA 52.6
LogP 1.85
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 15
Formal Charge 0
Fraction CSP3 0.27
Exact Mass 208.07
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Haloxylon scoparium Chenopodiaceae Plantae 1665493

Showing of synonyms

  • Lachkar N, Lamchouri F, et al. (2021). Chemical composition, phenolic content and antioxidant capacity of Haloxylon scoparium extracts. Evidence-based complementary and alternative medicine : eCAM, 2021, 2021, 9011168. [View] [PubMed]
Pubchem: 3084137

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.26
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.17
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.01

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.48
Plasma Protein Binding
15.25
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
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
8.99
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.05
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Toxic
Eye Irritation
Toxic
Maximum Tolerated Dose
2.04
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.62
Micronucleos
Safe
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
2.59
Rat (Acute)
2.07
Rat (Chronic Oral)
2.02
Fathead Minnow
4.16
Respiratory Disease
Safe
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
277.75
Hydration Free Energy
-5.7
Log(D) at pH=7.4
1.85
Log(P)
1.97
Log S
-2.0
Log(Vapor Pressure)
-3.04
Melting Point
55.32
pKa Acid
10.39
pKa Basic
2.62
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9531
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.9091
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8982
Dihydroorotate dehydrogenase (quinone), mitochondrial Q08210 PYRD_PLAF7 Plasmodium falciparum 3 0.8669
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8659
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8603
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8572
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.8387
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8302
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.8290
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.8236
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 3 0.8168
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.8093
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.8064
Aldo-keto reductase family 1 member A1 P50578 AK1A1_PIG Sus scrofa 3 0.8052
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8025
Metapyrocatechase Q7WYF5 Q7WYF5_9PSED Pseudomonas alkylphenolica 3 0.7965
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7959
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.7931
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7908
Eugenol synthase 1 Q15GI4 EGS1_OCIBA Ocimum basilicum 3 0.7880
NADH:flavin oxidoreductase Sye1 Q8EEC8 Q8EEC8_SHEON Shewanella oneidensis 3 0.7878
Carminomycin 4-O-methyltransferase DnrK Q06528 DNRK_STRPE Streptomyces peucetius 3 0.7813
Achbp I6L8L2 I6L8L2_CAPTE Capitella teleta 3 0.7800
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7671
Cystathionine gamma-synthase P56069 METB_HELPY Helicobacter pylori 3 0.7659
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 2 0.7652
Dihydroorotate dehydrogenase (quinone), mitochondrial Q02127 PYRD_HUMAN Homo sapiens 3 0.7624
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7623
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7603
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7566
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 3 0.7561
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 2 0.7558
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7521
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 2 0.7519
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7504
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7494
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 2 0.7490
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 2 0.7486
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7473
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7464
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7422
Regulatory protein SdiA P07026 SDIA_ECOLI Escherichia coli 3 0.7415
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7403
Cytochrome b-c1 complex subunit 1, mitochondrial P31800 QCR1_BOVIN Bos taurus 3 0.7396
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7396
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7370
glutaryl-CoA dehydrogenase (ETF) Q3JP94 Q3JP94_BURP1 Burkholderia pseudomallei 2 0.7365
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7352
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7346
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7338
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7317
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7310
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7289
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7285
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7285
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7284
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7263
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7263
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7204
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7198
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7195
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7194
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 2 0.7186
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7183
Thymidylate synthase P0A884 TYSY_ECOLI Escherichia coli 2 0.7177
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7175
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7167
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7165
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7161
Aldo-keto reductase family 1 member B1 P80276 ALDR_PIG Sus scrofa 2 0.7126
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7116
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7088
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7070
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7064
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7059
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7044
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 2 0.7037
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7036
Albumin P14639 ALBU_SHEEP Ovis aries 2 0.7029
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 3 0.7022
Troponin C, slow skeletal and cardiac muscles P63316 TNNC1_HUMAN Homo sapiens 2 0.7022
Sulfotransferase 1A1 P50225 ST1A1_HUMAN Homo sapiens 2 0.7013
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 2 0.7010
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7010
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7008

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