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Quinotrierixin

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 83f64f1f-3205-41a7-ada3-2e7e2e6b80f2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name [(8Z,10Z,16Z)-15-hydroxy-5-methoxy-14,16-dimethyl-21-methylsulfanyl-3,22,24-trioxo-2-azabicyclo[18.3.1]tetracosa-1(23),6,8,10,16,20-hexaen-13-yl] 2-(cyclohexanecarbonylamino)propanoate
SMILES (Canonical) CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C(=C(C2=O)CCC=C(C1O)C)SC)OC)OC(=O)C(C)NC(=O)C3CCCCC3
SMILES (Isomeric) CC1C(C/C=C\C=C/C=CC(CC(=O)NC2=CC(=O)C(=C(C2=O)CC/C=C(\C1O)/C)SC)OC)OC(=O)C(C)NC(=O)C3CCCCC3
InChI InChI=1S/C37H50N2O8S/c1-23-15-14-19-28-34(43)29(22-30(40)35(28)48-5)39-32(41)21-27(46-4)18-12-7-6-8-13-20-31(24(2)33(23)42)47-37(45)25(3)38-36(44)26-16-10-9-11-17-26/h6-8,12-13,15,18,22,24-27,31,33,42H,9-11,14,16-17,19-21H2,1-5H3,(H,38,44)(H,39,41)/b7-6-,13-8-,18-12?,23-15-
InChI Key NJCTWUSOTYPZSD-HVRMBCPSSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C37H50N2O8S
Molecular Weight 682.90 g/mol
Exact Mass 682.32878773 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.95
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinotrierixin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8457 84.57%
Caco-2 - 0.8147 81.47%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7574 75.74%
OATP2B1 inhibitior + 0.5772 57.72%
OATP1B1 inhibitior + 0.8348 83.48%
OATP1B3 inhibitior + 0.9263 92.63%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6572 65.72%
BSEP inhibitior + 0.9644 96.44%
P-glycoprotein inhibitior + 0.7980 79.80%
P-glycoprotein substrate + 0.7733 77.33%
CYP3A4 substrate + 0.7398 73.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8846 88.46%
CYP3A4 inhibition - 0.8318 83.18%
CYP2C9 inhibition - 0.7728 77.28%
CYP2C19 inhibition - 0.7347 73.47%
CYP2D6 inhibition - 0.8990 89.90%
CYP1A2 inhibition - 0.7918 79.18%
CYP2C8 inhibition + 0.6747 67.47%
CYP inhibitory promiscuity - 0.8005 80.05%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5532 55.32%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8266 82.66%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6250 62.50%
skin sensitisation - 0.8673 86.73%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8245 82.45%
Acute Oral Toxicity (c) III 0.5833 58.33%
Estrogen receptor binding + 0.8242 82.42%
Androgen receptor binding + 0.8067 80.67%
Thyroid receptor binding + 0.5487 54.87%
Glucocorticoid receptor binding + 0.8238 82.38%
Aromatase binding + 0.5399 53.99%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.6724 67.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9189 91.89%

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
CHEMBL230 P35354 Cyclooxygenase-2 99.71% 89.63%
CHEMBL2581 P07339 Cathepsin D 98.91% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.23% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 96.08% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.32% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.43% 90.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.50% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.00% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.95% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.58% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.99% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 91.50% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.17% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.95% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.90% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.24% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.20% 82.69%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.15% 96.90%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.05% 96.38%
CHEMBL1937 Q92769 Histone deacetylase 2 84.78% 94.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.49% 88.56%
CHEMBL2535 P11166 Glucose transporter 84.48% 98.75%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 84.08% 97.47%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.45% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.92% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 81.99% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.98% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.90% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.39% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.33% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.85% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.47% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.20% 96.67%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 139586150
LOTUS LTS0073334
wikiData Q77499993