Diamino-di nitro-methyl dioctyl phthalate - Compound Card

Diamino-di nitro-methyl dioctyl phthalate

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Diamino-di nitro-methyl dioctyl phthalate

Structure
Zoomed Structure
  • Family: Plantae - Pontideraceae
  • Kingdom: Plantae
  • Class: Ester
Canonical Smiles CC(=O)NCCCCCCCCCCC(N(=O)=O)COC(=O)c1cc(C)ccc1C(=O)OCC(N(=O)=O)CCCCCCCCCCNC(=O)C
InChI InChI=1S/C37H60N4O10/c1-29-22-23-34(36(44)50-27-32(40(46)47)20-16-12-8-4-6-10-14-18-24-38-30(2)42)35(26-29)37(45)51-28-33(41(48)49)21-17-13-9-5-7-11-15-19-25-39-31(3)43/h22-23,26,32-33H,4-21,24-25,27-28H2,1-3H3,(H,38,42)(H,39,43)
InChIKey BMUCPSUAIRUHMV-UHFFFAOYSA-N
Formula C37H60N4O10
HBA 10
HBD 2
MW 720.9
Rotatable Bonds 30
TPSA 197.08
LogP 6.89
Number Rings 1
Number Aromatic Rings 1
Heavy Atom Count 51
Formal Charge 0
Fraction CSP3 0.73
Exact Mass 720.43
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Eichhornia crassipes Pontideraceae Plantae 44947

Showing of synonyms

  • Aboul-Enein AM, Shanab SM, et al. (2014). Cytotoxic and antioxidant properties of active principals isolated from water hyacinth against four cancer cells lines. BMC Complementary and Alternative Medicine,2014,14,397. [View] [PubMed]
Pubchem: 163192639
Nmrshiftdb2: 60079174

No compound-protein relationship available.

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 720.9 g/mol

Anticancer
Antioxidant

Absorption

Caco-2 (logPapp)
-4.78
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.46
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
141.39

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.45
Plasma Protein Binding
52.33
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
-0.54
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Safe
Bioconcentration Factor
-2.29
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.61
Liver Injury II
Toxic
hERG Blockers
Toxic
Daphnia Maga
5.86
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
-264140.85
Rat (Acute)
2.49
Rat (Chronic Oral)
3.12
Fathead Minnow
347.59
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
24947.31
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.17
Log(P)
6.5
Log S
-5.7
Log(Vapor Pressure)
-842.04
Melting Point
76.85
pKa Acid
6.94
pKa Basic
6.39
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.9374
Tetracycline repressor protein class B from transposon Tn10 P04483 TETR2_ECOLX Escherichia coli 3 0.9374
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.9249
4-diphosphocytidyl-2-C-methyl-D-erythritol kinase B1MKD5 B1MKD5_MYCA9 Mycobacteroides abscessus 3 0.9249
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 3 0.9229
D-alanyl-D-alanine carboxypeptidase P15555 DAC_STRSR Streptomyces sp 3 0.9229
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.9192
Tetracycline repressor protein class H P51561 TETR8_PASMD Pasteurella multocida 3 0.9192
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 3 0.8992
L-lactate dehydrogenase A chain P13491 LDHA_RABIT Oryctolagus cuniculus 3 0.8992
Hydroxymethylglutaryl-CoA synthase Q9FD71 HMGCS_ENTFL Enterococcus faecalis 3 0.8897
Hydroxymethylglutaryl-CoA synthase Q9FD71 HMGCS_ENTFL Enterococcus faecalis 3 0.8897
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.8816
Carbonic anhydrase 12 O43570 CAH12_HUMAN Homo sapiens 3 0.8816
Polymerase basic protein 2 P31345 PB2_I75A3 Influenza A virus 3 0.8806
Polymerase basic protein 2 P31345 PB2_I75A3 Influenza A virus 3 0.8806
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.8661
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 3 0.8661
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8362
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.8362
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 4 0.8342
Methionine aminopeptidase P0AE18 MAP1_ECOLI Escherichia coli 4 0.8342
Thiazole tautomerase P25053 TENI_BACSU Bacillus subtilis 3 0.8333
Thiazole tautomerase P25053 TENI_BACSU Bacillus subtilis 3 0.8333
Serine acetyltransferase P43886 CYSE_HAEIN Haemophilus influenzae 3 0.8315
Serine acetyltransferase P43886 CYSE_HAEIN Haemophilus influenzae 3 0.8315
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8211
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8211
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 3 0.8163
Glutathione S-transferase A1 P08263 GSTA1_HUMAN Homo sapiens 3 0.8163
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8048
2,7-dihydroxy-5-methyl-1-naphthoate 7-O-methyltransferase Q84HC8 NCSB1_STRCZ Streptomyces carzinostaticus 3 0.8048
Acidic mammalian chitinase Q9BZP6 CHIA_HUMAN Homo sapiens 3 0.8024
Acidic mammalian chitinase Q9BZP6 CHIA_HUMAN Homo sapiens 3 0.8024
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 3 0.8022
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 3 0.8022
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8018
ADP-ribosylation factor 1 P84080 ARF1_BOVIN Bos taurus 3 0.8018
Death-associated protein kinase 3 O43293 DAPK3_HUMAN Homo sapiens 3 0.8016
Death-associated protein kinase 3 O43293 DAPK3_HUMAN Homo sapiens 3 0.8016
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8001
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8001
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 4 0.7995
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 4 0.7995
Oleandomycin glycosyltransferase Q53685 OLED_STRAT Streptomyces antibioticus 2 0.7951
Oleandomycin glycosyltransferase Q53685 OLED_STRAT Streptomyces antibioticus 2 0.7951
Unconventional myosin-Va Q02440 MYO5A_CHICK Gallus gallus 3 0.7945
Unconventional myosin-Va Q02440 MYO5A_CHICK Gallus gallus 3 0.7945
Alpha/beta hydrolase fold A5VAT9 A5VAT9_SPHWW Sphingomonas wittichii 3 0.7852
Alpha/beta hydrolase fold A5VAT9 A5VAT9_SPHWW Sphingomonas wittichii 3 0.7852
Metallophosphoesterase A3DJ38 A3DJ38_HUNT2 Clostridium thermocellum 3 0.7812
Metallophosphoesterase A3DJ38 A3DJ38_HUNT2 Clostridium thermocellum 3 0.7812
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7790
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 3 0.7790
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7790
1-deoxy-D-xylulose 5-phosphate reductoisomerase P45568 DXR_ECOLI Escherichia coli 3 0.7790
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7769
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 3 0.7769
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7754
NAD-capped RNA hydrolase NudC P32664 NUDC_ECOLI Escherichia coli 3 0.7754
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 3 0.7735
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial Q8N5Z0 AADAT_HUMAN Homo sapiens 3 0.7735
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7734
Peptide deformylase 1B, chloroplastic/mitochondrial Q9FUZ2 DEF1B_ARATH Arabidopsis thaliana 3 0.7734
Perakine reductase Q3L181 PERR_RAUSE Rauvolfia serpentina 3 0.7637
Perakine reductase Q3L181 PERR_RAUSE Rauvolfia serpentina 3 0.7637
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7578
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7578
Aminotransferase A8R0K5 A8R0K5_9ACTN Streptomyces pactum 3 0.7552
Aminotransferase A8R0K5 A8R0K5_9ACTN Streptomyces pactum 3 0.7552
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7500
Avidin P02701 AVID_CHICK Gallus gallus 3 0.7500
Endoglycoceramidase II O33853 O33853_RHOSO Rhodococcus sp 3 0.7497
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7497
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7497
Endoglycoceramidase II O33853 O33853_RHOSO Rhodococcus sp 3 0.7497
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7489
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7489
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase A0R559 A0R559_MYCS2 Mycolicibacterium smegmatis155) 3 0.7471
2-C-methyl-D-erythritol 2,4-cyclodiphosphate synthase A0R559 A0R559_MYCS2 Mycolicibacterium smegmatis155) 3 0.7471
Lipoprotein E P26093 HEL_HAEIN Haemophilus influenzae 3 0.7463
Lipoprotein E P26093 HEL_HAEIN Haemophilus influenzae 3 0.7463
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7436
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 2 0.7436
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7371
Glycogen phosphorylase, muscle form P00489 PYGM_RABIT Oryctolagus cuniculus 3 0.7371
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7363
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7363
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 2 0.7357
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 2 0.7357
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7305
DNA-directed DNA polymerase Q38087 DPOL_BPR69 Escherichia phage RB69 3 0.7305
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.7301
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 3 0.7301
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7296
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7296
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7295
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7295
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7261
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.7261
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7218
Inosine-5'-monophosphate dehydrogenase P50097 IMDH_TRIFO Tritrichomonas foetus 3 0.7218
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 3 0.7195
Glutathione S-transferase P P09211 GSTP1_HUMAN Homo sapiens 3 0.7195
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7183
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7183
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7174
Glutamate receptor ionotropic, kainate 1 P22756 GRIK1_RAT Rattus norvegicus 2 0.7174
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7141
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7141
Aspartate-semialdehyde dehydrogenase Q51344 DHAS_PSEAE Pseudomonas aeruginosa 3 0.7138
Aspartate-semialdehyde dehydrogenase Q51344 DHAS_PSEAE Pseudomonas aeruginosa 3 0.7138
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7115
Thiamine-phosphate synthase P39594 THIE_BACSU Bacillus subtilis 2 0.7115
Dihydroorotate dehydrogenase (quinone), mitochondrial Q02127 PYRD_HUMAN Homo sapiens 3 0.7101
Dihydroorotate dehydrogenase (quinone), mitochondrial Q02127 PYRD_HUMAN Homo sapiens 3 0.7101
dTDP-fucosamine acetyltransferase Q8FBQ3 WECD_ECOL6 Escherichia coli O6:H1 3 0.7090
dTDP-fucosamine acetyltransferase Q8FBQ3 WECD_ECOL6 Escherichia coli O6:H1 3 0.7090
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7050
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7050
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7040
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7040
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7037
Stromelysin-1 P08254 MMP3_HUMAN Homo sapiens 3 0.7037
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 4 0.7017
2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase P47229 BPHD_PARXL Paraburkholderia xenovorans 4 0.7017
Troponin C, slow skeletal and cardiac muscles P63316 TNNC1_HUMAN Homo sapiens 2 0.7017
Troponin C, slow skeletal and cardiac muscles P63316 TNNC1_HUMAN Homo sapiens 2 0.7017
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7008
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 3 0.7008
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7008
Sodium/potassium-transporting ATPase subunit alpha Q4H132 Q4H132_SQUAC Squalus acanthias 2 0.7008
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7005
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7005

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