1,2-ethanediol-1-phenyl-diacetate - Compound Card

1,2-ethanediol-1-phenyl-diacetate

Select a section from the left sidebar

1,2-ethanediol-1-phenyl-diacetate

Structure
Zoomed Structure
  • Family: Chenopodiaceae
  • Kingdom: Plantae
  • Class: Glycol
Canonical Smiles CC(=O)OC(c1ccccc1)COC(=O)C
InChI InChI=1S/C12H14O4/c1-9(13)15-8-12(16-10(2)14)11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChIKey WCYRXMRSUIXKRC-UHFFFAOYSA-N
Formula C12H14O4
HBA 4
HBD 0
MW 222.24
Rotatable Bonds 4
TPSA 52.6
LogP 1.85
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 16
Formal Charge 0
Fraction CSP3 0.33
Exact Mass 222.09
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: 95008
Nmrshiftdb2: 20209230

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.39
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.13
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.93

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.2
Plasma Protein Binding
20.15
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
Non-Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
8.67
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.09
Biodegradation
Toxic
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.62
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.89
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
2.54
Rat (Acute)
1.82
Rat (Chronic Oral)
2.11
Fathead Minnow
4.17
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
266.59
Hydration Free Energy
-7.32
Log(D) at pH=7.4
1.74
Log(P)
1.98
Log S
-2.28
Log(Vapor Pressure)
-3.44
Melting Point
37.08
pKa Acid
12.84
pKa Basic
1.4
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.9810
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.9782
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 3 0.9757
cGMP-dependent protein kinase 2 Q13237 KGP2_HUMAN Homo sapiens 3 0.9620
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.9567
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.9494
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.9451
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.9431
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.9315
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.9307
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.9254
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.9124
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8929
Class B acid phosphatase Q540U1 APHA_SALTM Salmonella typhimurium 2 0.8551
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8250
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8013
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.8002
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7965
Agglutinin alpha chain P18674 LECA_MACPO Maclura pomifera 3 0.7937
AcsD Q93AT8 Q93AT8_DICCH Dickeya chrysanthemi 3 0.7808
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7741
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7741
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 2 0.7690
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7681
Ras-related protein Rap-1b P61224 RAP1B_HUMAN Homo sapiens 3 0.7651
Cyclic nucleotide-gated potassium channel mll3241 Q98GN8 CNGK1_RHILO Mesorhizobium japonicum) 2 0.7627
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7622
Chymotrypsinogen A P00766 CTRA_BOVIN Bos taurus 3 0.7609
Catabolite activator protein C3SQJ7 C3SQJ7_ECOLX Escherichia coli 3 0.7603
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7591
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7553
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7541
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7518
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7482
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7474
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7462
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7459
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 O88703 HCN2_MOUSE Mus musculus 2 0.7448
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7443
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7422
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7420
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7409
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 2 0.7398
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7392
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 2 O88703 HCN2_MOUSE Mus musculus 3 0.7386
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7375
Pyruvate:ferredoxin oxidoreductase P94692 PFOR_DESAF Desulfocurvibacter africanus 3 0.7364
Abscisic acid receptor PYL2 O80992 PYL2_ARATH Arabidopsis thaliana 2 0.7363
N-terminal acetyltransferase A complex subunit NAT1 P12945 NAT1_YEAST Saccharomyces cerevisiae 2 0.7360
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 2 0.7347
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7337
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 2 0.7335
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7333
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7326
3'-5' exoribonuclease Rv2179c P9WJ73 EXRBN_MYCTU Mycobacterium tuberculosis 2 0.7316
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7302
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 2 0.7300
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7299
Metallo-beta-lactamase type 2 C7C422 BLAN1_KLEPN Klebsiella pneumoniae 2 0.7297
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7294
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7293
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7290
Purine nucleoside phosphorylase DeoD-type P0ABP9 DEOD_ECO57 Escherichia coli O157:H7 2 0.7289
Ras-related protein Ral-B P11234 RALB_HUMAN Homo sapiens 2 0.7280
cGMP-dependent protein kinase 1 Q13976 KGP1_HUMAN Homo sapiens 2 0.7276
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 2 0.7275
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7267
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7262
Abscisic acid receptor PYL9 Q84MC7 PYL9_ARATH Arabidopsis thaliana 2 0.7252
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 2 0.7251
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7247
Potassium/sodium hyperpolarization-activated cyclic nucleotide-gated channel 4 Q9Y3Q4 HCN4_HUMAN Homo sapiens 2 0.7244
Alanine racemase Q180W0 Q180W0_CLOD6 Clostridioides difficile 2 0.7234
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7228
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7220
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7217
Metallophosphoesterase A3DJ38 A3DJ38_HUNT2 Clostridium thermocellum 2 0.7213
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 2 0.7210
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7207
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7194
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7193
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7192
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7190
DNA polymerase III subunit epsilon P03007 DPO3E_ECOLI Escherichia coli 2 0.7190
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7189
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7187
Aminopeptidase N P15145 AMPN_PIG Sus scrofa 2 0.7182
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7179
Biotin carboxylase P43873 ACCC_HAEIN Haemophilus influenzae 2 0.7173
F420-dependent methylenetetrahydromethanopterin dehydrogenase P94951 MTD_METKA Methanopyrus kandleri 2 0.7172
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7171
Plasma membrane ATPase Q42932 Q42932_NICPL Nicotiana plumbaginifolia 2 0.7160
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7159
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7156
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 2 0.7154
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7147
5-methylthioadenosine/S-adenosylhomocysteine deaminase Q7NZ90 Q7NZ90_CHRVO Chromobacterium violaceum 2 0.7143
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7136
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7133
Nucleoside 2-deoxyribosyltransferase Q8RLY5 Q8RLY5_LACHE Lactobacillus helveticus 2 0.7133
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7126
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 2 0.7125
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7122
Purine nucleoside phosphorylase DeoD-type Q5EEL8 DEOD_BACCE Bacillus cereus 2 0.7121
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7116
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7114
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7114
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7110
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7096
Mitogen-activated protein kinase 14 Q16539 MK14_HUMAN Homo sapiens 2 0.7095
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 2 0.7094
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 2 0.7087
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7086
Adenylate cyclase type 5 P30803 ADCY5_CANLF Canis lupus familiaris 3 0.7076
Glutamate receptor 2 P19491 GRIA2_RAT Rattus norvegicus 2 0.7074
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7073
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 2 0.7063
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7041
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 2 0.7039
DNA-binding transcriptional dual regulator CRP P0ACJ8 CRP_ECOLI Escherichia coli 2 0.7039
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7030
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7027
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7026
Cyclic AMP receptor protein Q5SID7 CRP_THET8 Thermus thermophilus 2 0.7023
Prenyltransferase Q4R2T2 Q4R2T2_STRC1 Streptomyces sp 2 0.7023
Purine nucleoside phosphorylase DeoD-type O34925 DEOD_BACSU Bacillus subtilis 2 0.7018
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7011

Download SDF