Phthalic acid decyl octyl ester - Compound Card

Phthalic acid decyl octyl ester

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Phthalic acid decyl octyl ester

Structure
Zoomed Structure
  • Family: Plantae - Capparaceae
  • Kingdom: Plantae
  • Class: Aliphatic Phenylester
Canonical Smiles CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChI InChI=1S/C26H42O4/c1-3-5-7-9-11-12-14-18-22-30-26(28)24-20-16-15-19-23(24)25(27)29-21-17-13-10-8-6-4-2/h15-16,19-20H,3-14,17-18,21-22H2,1-2H3
InChIKey LVAGMBHLXLZJKZ-UHFFFAOYSA-N
Formula C26H42O4
HBA 4
HBD 0
MW 418.62
Rotatable Bonds 18
TPSA 52.6
LogP 7.5
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 30
Formal Charge 0
Fraction CSP3 0.69
Exact Mass 418.31
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Boscia angustifolia Capparaceae Plantae 511493

Showing of synonyms

  • Salem M, Hussein S, et al. (2016). Phytochemical investigation of Boscia angustifolia A. Rich. (Capparaceae). Biochemical Systematics and Ecology, 2016, 65, 202-204. [View]

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 418.62 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.93
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.35
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.49
Plasma Protein Binding
37.79
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Non-Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Inhibitor
CYP 2C9 Substrate
Non-Substrate
CYP 2D6 Inhibitor
Inhibitor
CYP 2D6 Substrate
Non-Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.16
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
0.94
Biodegradation
Toxic
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.85
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
5.63
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
-14.76
Rat (Acute)
0.88
Rat (Chronic Oral)
3.0
Fathead Minnow
4.5
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
425.23
Hydration Free Energy
-3.23
Log(D) at pH=7.4
6.33
Log(P)
9.18
Log S
-6.32
Log(Vapor Pressure)
-6.96
Melting Point
-10.42
pKa Acid
10.86
pKa Basic
5.27
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Probable NDP-rhamnosyltransferase Q9ALM8 Q9ALM8_SACSN Saccharopolyspora spinosa 3 0.9098
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 3 0.9091
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9052
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.9018
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8977
Succinate dehydrogenase flavoprotein subunit P0AC41 SDHA_ECOLI Escherichia coli 3 0.8777
Methylketone synthase I E0YCS2 E0YCS2_SOLHA Solanum habrochaites 3 0.8712
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.8683
Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial Q33862 Q33862_ASCSU Ascaris suum 3 0.8668
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8614
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8429
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8328
Sulfotransferase 2B1 O00204 ST2B1_HUMAN Homo sapiens 2 0.8132
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8119
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 2 0.8008
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7987
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7980
prolyl oligopeptidase Q9X6R4 Q9X6R4_AERCA Aeromonas caviae 2 0.7946
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7933
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7896
Prolyl endopeptidase P23687 PPCE_PIG Sus scrofa 2 0.7856
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7829
Prolyl endopeptidase P23687 PPCE_PIG Sus scrofa 3 0.7828
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7780
Histone deacetylase-like amidohydrolase Q70I53 HDAH_ALCSD Alcaligenes sp.) 2 0.7746
Aldo-keto reductase family 1 member C1 Q04828 AK1C1_HUMAN Homo sapiens 2 0.7701
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7693
Dipeptidyl peptidase 4 P14740 DPP4_RAT Rattus norvegicus 2 0.7691
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7674
Prolyl endopeptidase P23687 PPCE_PIG Sus scrofa 3 0.7666
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7639
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 2 0.7631
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7599
Methionine aminopeptidase 2 P9WK19 MAP12_MYCTU Mycobacterium tuberculosis 3 0.7581
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7576
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7571
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7563
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 2 0.7523
Abscisic acid receptor PYR1 O49686 PYR1_ARATH Arabidopsis thaliana 2 0.7506
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7506
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7504
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7504
RNA-dependent RNA polymerase Q6A562 Q6A562_9VIRU Thosea asigna virus 2 0.7495
Prostaglandin F2a synthase Q8I6L9 Q8I6L9_TRYCR Trypanosoma cruzi 2 0.7494
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 2 0.7492
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 2 0.7491
Fatty acid-binding protein 10-A, liver basic Q9I8L5 FA10A_DANRE Danio rerio 2 0.7489
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7488
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7478
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7477
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7477
Peroxisome proliferator-activated receptor gamma P37231 PPARG_HUMAN Homo sapiens 2 0.7463
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7462
Methionine aminopeptidase 2 P50579 MAP2_HUMAN Homo sapiens 2 0.7461
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7461
Nuclear receptor subfamily 4immunitygroup A member 1 P22736 NR4A1_HUMAN Homo sapiens 2 0.7456
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 2 0.7451
Peridinin-chlorophyll a protein, high-salt form O76183 O76183_AMPCA Amphidinium carterae 2 0.7451
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7448
Cystathionine gamma-synthase P56069 METB_HELPY Helicobacter pylori 3 0.7428
Pheromone-binding protein ASP1 Q9U9J6 Q9U9J6_APIME Apis mellifera 2 0.7424
Pentaerythritol tetranitrate reductase P71278 P71278_ENTCL Enterobacter cloacae 2 0.7401
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 2 0.7397
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 2 0.7388
Ceramide transfer protein Q9Y5P4 CERT_HUMAN Homo sapiens 2 0.7387
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 2 0.7384
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7376
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7371
Chitinase Q54276 Q54276_SERMA Serratia marcescens 2 0.7366
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 2 0.7361
Steroid Delta-isomerase P07445 SDIS_PSEPU Pseudomonas putida 2 0.7353
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 2 0.7344
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7342
Retinoic acid receptor RXR-alpha P19793 RXRA_HUMAN Homo sapiens 2 0.7339
Metallo-beta-lactamase type 2 P26918 BLAB_AERHY Aeromonas hydrophila 2 0.7336
Dipeptidyl peptidase 4 P27487 DPP4_HUMAN Homo sapiens 2 0.7334
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7332
Camphor 5-monooxygenase P00183 CPXA_PSEPU Pseudomonas putida 2 0.7332
Steroid 17-alpha-hydroxylase/17,20 lyase P05093 CP17A_HUMAN Homo sapiens 2 0.7322
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7309
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7309
Alcohol dehydrogenase 1C P00326 ADH1G_HUMAN Homo sapiens 2 0.7294
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7288
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7274
Pyridoxal kinase O00764 PDXK_HUMAN Homo sapiens 2 0.7260
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7252
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7246
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7238
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7234
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 2 0.7225
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 2 0.7217
L-lactate dehydrogenase A chain P04642 LDHA_RAT Rattus norvegicus 2 0.7199
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 2 0.7197
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7194
Sex hormone-binding globulin P04278 SHBG_HUMAN Homo sapiens 2 0.7194
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7184
2-phospho-L-lactate transferase Q8PVT6 COFD_METMA Methanosarcina mazei 2 0.7177
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 2 0.7173
Alpha-ketoglutarate-dependent dioxygenase FTO Q9C0B1 FTO_HUMAN Homo sapiens 2 0.7170
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 2 0.7158
Phytohormone-binding protein CSBP A0A1S3THR8 PHBP_VIGRR Vigna radiata var. radiata 2 0.7155
Carbonic anhydrase 1 P00915 CAH1_HUMAN Homo sapiens 2 0.7148
Glycolate oxidase P05414 GOX_SPIOL Spinacia oleracea 3 0.7145
Carbonic anhydrase Q39588 Q39588_CHLRE Chlamydomonas reinhardtii 2 0.7144
Alpha/beta hydrolase fold A5VAT9 A5VAT9_SPHWW Sphingomonas wittichii 2 0.7139
Prothrombin P00734 THRB_HUMAN Homo sapiens 2 0.7125
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 2 0.7124
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 2 0.7120
Protein mono-ADP-ribosyltransferase PARP3 Q9Y6F1 PARP3_HUMAN Homo sapiens 2 0.7120
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 2 0.7119
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 2 0.7114
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 2 0.7109
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 2 0.7107
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 2 0.7105
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7100
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 2 0.7090
HTH-type transcriptional regulator EthR P9WMC1 ETHR_MYCTU Mycobacterium tuberculosis 3 0.7088
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.7087
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7084
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7080
Albumin P02768 ALBU_HUMAN Homo sapiens 2 0.7078
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7074
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7072
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 2 0.7071
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7069
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 2 0.7068
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7061
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7056
Mitogen-activated protein kinase kinase kinase 5 Q99683 M3K5_HUMAN Homo sapiens 2 0.7055
Acidic phospholipase A2 3 P60045 PA2A3_NAJSG Naja sagittifera 2 0.7047
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.7046
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 2 0.7043
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7041
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7039
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 2 0.7033
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7027
Lethal factor P15917 LEF_BACAN Bacillus anthracis 2 0.7021
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 2 0.7020
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 2 0.7018
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 2 0.7014
Unconventional myosin-Va Q02440 MYO5A_CHICK Gallus gallus 2 0.7014
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7013
Histone deacetylase 8 Q9BY41 HDAC8_HUMAN Homo sapiens 2 0.7010

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