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QN-Triostin A

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 6b3acc7a-51bc-45c5-b9df-3d1760b87837
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2,4,12,15,17,25-hexamethyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoline-3-carbonylamino)-9,22-dioxa-28,29-dithia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H64N10O12S2/c1-27(2)41-51(71)73-23-37(57-43(63)33-19-31-15-11-13-17-35(31)53-21-33)45(65)55-30(6)48(68)60(8)40-26-76-75-25-39(49(69)61(41)9)59(7)47(67)29(5)56-46(66)38(24-74-52(72)42(28(3)4)62(10)50(40)70)58-44(64)34-20-32-16-12-14-18-36(32)54-22-34/h11-22,27-30,37-42H,23-26H2,1-10H3,(H,55,65)(H,56,66)(H,57,63)(H,58,64)
InChI Key LZFWSUQFHUIRQQ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C52H64N10O12S2
Molecular Weight 1085.30 g/mol
Exact Mass 1084.41465986 g/mol
Topological Polar Surface Area (TPSA) 327.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.80
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of QN-Triostin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7606 76.06%
Caco-2 - 0.8584 85.84%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4213 42.13%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.8689 86.89%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8723 87.23%
P-glycoprotein inhibitior + 0.7545 75.45%
P-glycoprotein substrate + 0.7004 70.04%
CYP3A4 substrate + 0.6609 66.09%
CYP2C9 substrate - 0.5820 58.20%
CYP2D6 substrate - 0.8737 87.37%
CYP3A4 inhibition + 0.5672 56.72%
CYP2C9 inhibition - 0.7743 77.43%
CYP2C19 inhibition - 0.7642 76.42%
CYP2D6 inhibition - 0.8678 86.78%
CYP1A2 inhibition - 0.7194 71.94%
CYP2C8 inhibition + 0.6215 62.15%
CYP inhibitory promiscuity - 0.9332 93.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6419 64.19%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9004 90.04%
Skin irritation - 0.7708 77.08%
Skin corrosion - 0.9298 92.98%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7805 78.05%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9337 93.37%
Nephrotoxicity - 0.7951 79.51%
Acute Oral Toxicity (c) III 0.5982 59.82%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.7754 77.54%
Thyroid receptor binding + 0.6561 65.61%
Glucocorticoid receptor binding + 0.7258 72.58%
Aromatase binding + 0.6518 65.18%
PPAR gamma + 0.8206 82.06%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9699 96.99%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.31% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.28% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.43% 81.11%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.20% 89.67%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.06% 87.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.17% 99.23%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 93.67% 93.10%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 92.59% 89.44%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.05% 90.71%
CHEMBL4302 P08183 P-glycoprotein 1 90.78% 92.98%
CHEMBL4208 P20618 Proteasome component C5 90.65% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.65% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 90.02% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 87.79% 92.97%
CHEMBL1937 Q92769 Histone deacetylase 2 87.38% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 87.01% 94.73%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.70% 95.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.92% 94.00%
CHEMBL4531 P17931 Galectin-3 84.85% 96.90%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 84.60% 95.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.69% 91.11%
CHEMBL4072 P07858 Cathepsin B 83.55% 93.67%
CHEMBL2535 P11166 Glucose transporter 81.87% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.52% 97.25%
CHEMBL5028 O14672 ADAM10 81.51% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 81.49% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.12% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.98% 99.17%
CHEMBL202 P00374 Dihydrofolate reductase 80.25% 89.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.05% 86.33%

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 139588603
LOTUS LTS0167099
wikiData Q105159851