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1Z-pitiamide B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2d2d21ac-63f1-4c71-8107-f7a11c8b9ade
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name (E)-N-[(3R,11E,13Z)-14-chloro-3-methyl-5-oxotetradeca-11,13-dienyl]oct-4-enamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H38ClNO2/c1-3-4-5-9-13-16-23(27)25-19-17-21(2)20-22(26)15-12-10-7-6-8-11-14-18-24/h5,8-9,11,14,18,21H,3-4,6-7,10,12-13,15-17,19-20H2,1-2H3,(H,25,27)/b9-5+,11-8+,18-14-/t21-/m1/s1
InChI Key FPMHRIHOVKXRKQ-GLUIZYGOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H38ClNO2
Molecular Weight 396.00 g/mol
Exact Mass 395.2591071 g/mol
Topological Polar Surface Area (TPSA) 46.20 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.48
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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DTXSID001333787

2D Structure

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2D Structure of 1Z-pitiamide B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9938 99.38%
Caco-2 - 0.6338 63.38%
Blood Brain Barrier + 0.9580 95.80%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6671 66.71%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8551 85.51%
OATP1B3 inhibitior + 0.9321 93.21%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.8497 84.97%
P-glycoprotein inhibitior + 0.5774 57.74%
P-glycoprotein substrate + 0.5290 52.90%
CYP3A4 substrate + 0.5815 58.15%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.7481 74.81%
CYP2C9 inhibition - 0.7669 76.69%
CYP2C19 inhibition - 0.7057 70.57%
CYP2D6 inhibition - 0.7893 78.93%
CYP1A2 inhibition + 0.5757 57.57%
CYP2C8 inhibition - 0.7744 77.44%
CYP inhibitory promiscuity - 0.6694 66.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6356 63.56%
Carcinogenicity (trinary) Non-required 0.7138 71.38%
Eye corrosion - 0.9145 91.45%
Eye irritation - 0.9399 93.99%
Skin irritation - 0.8222 82.22%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8286 82.86%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8820 88.20%
Respiratory toxicity - 0.6667 66.67%
Reproductive toxicity - 0.7020 70.20%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity + 0.6533 65.33%
Acute Oral Toxicity (c) III 0.6337 63.37%
Estrogen receptor binding + 0.5355 53.55%
Androgen receptor binding - 0.7715 77.15%
Thyroid receptor binding + 0.6946 69.46%
Glucocorticoid receptor binding - 0.5854 58.54%
Aromatase binding - 0.7010 70.10%
PPAR gamma - 0.6327 63.27%
Honey bee toxicity - 0.8928 89.28%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity + 0.7256 72.56%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.41% 89.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.31% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.98% 90.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.27% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.14% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.39% 96.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 93.09% 95.71%
CHEMBL1829 O15379 Histone deacetylase 3 91.65% 95.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 89.46% 100.00%
CHEMBL2664 P23526 Adenosylhomocysteinase 89.24% 86.67%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.83% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.50% 93.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.42% 96.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 86.12% 92.29%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.85% 85.94%
CHEMBL230 P35354 Cyclooxygenase-2 85.81% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.60% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 85.48% 94.66%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.31% 98.75%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 84.48% 92.26%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.04% 92.88%
CHEMBL3401 O75469 Pregnane X receptor 83.89% 94.73%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.76% 94.00%
CHEMBL299 P17252 Protein kinase C alpha 83.65% 98.03%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 83.56% 96.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.41% 96.95%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.34% 89.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.21% 94.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.88% 94.33%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 82.59% 96.25%
CHEMBL3055 P50613 Cyclin-dependent kinase 7 82.33% 81.88%
CHEMBL1781 P11387 DNA topoisomerase I 82.12% 97.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.89% 92.86%
CHEMBL2637 P53779 c-Jun N-terminal kinase 3 81.87% 92.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.68% 90.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.11% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.50% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 80.50% 97.79%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 146683712
LOTUS LTS0118542
wikiData Q104202983