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NX-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 53bf7dfc-3ad6-4ca5-9147-ca5d3f0418f6
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]quinoxaline-2-carboxamide
SMILES (Canonical) CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=CC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C
SMILES (Isomeric) CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=CC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C
InChI InChI=1S/C51H63N11O12S2/c1-26(2)40-50(71)73-22-36(57-42(63)31-19-30-15-11-12-16-32(30)52-20-31)44(65)54-28(5)46(67)59(7)38-24-75-76-25-39(48(69)61(40)9)60(8)47(68)29(6)55-45(66)37(23-74-51(72)41(27(3)4)62(10)49(38)70)58-43(64)35-21-53-33-17-13-14-18-34(33)56-35/h11-21,26-29,36-41H,22-25H2,1-10H3,(H,54,65)(H,55,66)(H,57,63)(H,58,64)
InChI Key JRJXDTPAUFKSAL-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C51H63N11O12S2
Molecular Weight 1086.20 g/mol
Exact Mass 1085.40990883 g/mol
Topological Polar Surface Area (TPSA) 340.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.20
H-Bond Acceptor 17
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 NX-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 - 0.8590 85.90%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Lysosomes 0.4213 42.13%
OATP2B1 inhibitior - 0.7097 70.97%
OATP1B1 inhibitior + 0.8498 84.98%
OATP1B3 inhibitior + 0.9314 93.14%
MATE1 inhibitior - 0.8023 80.23%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.8922 89.22%
P-glycoprotein inhibitior + 0.7536 75.36%
P-glycoprotein substrate + 0.7473 74.73%
CYP3A4 substrate + 0.6895 68.95%
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 + 0.6922 69.22%
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 - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7747 77.47%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9337 93.37%
Nephrotoxicity - 0.7766 77.66%
Acute Oral Toxicity (c) III 0.5982 59.82%
Estrogen receptor binding + 0.8126 81.26%
Androgen receptor binding + 0.7720 77.20%
Thyroid receptor binding + 0.6539 65.39%
Glucocorticoid receptor binding + 0.7110 71.10%
Aromatase binding + 0.6619 66.19%
PPAR gamma + 0.8188 81.88%
Honey bee toxicity - 0.8129 81.29%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5347 53.47%
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 98.77% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.51% 81.11%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 95.60% 87.67%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 95.47% 89.67%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.95% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.50% 99.23%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.17% 89.44%
CHEMBL2581 P07339 Cathepsin D 92.16% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.68% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.09% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL4208 P20618 Proteasome component C5 89.42% 90.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 89.35% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.10% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.01% 91.11%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.78% 95.71%
CHEMBL1951 P21397 Monoamine oxidase A 88.33% 91.49%
CHEMBL3524 P56524 Histone deacetylase 4 87.56% 92.97%
CHEMBL4302 P08183 P-glycoprotein 1 87.13% 92.98%
CHEMBL3401 O75469 Pregnane X receptor 86.77% 94.73%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 86.09% 95.71%
CHEMBL4531 P17931 Galectin-3 86.03% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 85.63% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.47% 99.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.57% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.52% 86.33%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.78% 88.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.56% 96.77%
CHEMBL5028 O14672 ADAM10 81.44% 97.50%
CHEMBL2535 P11166 Glucose transporter 81.04% 98.75%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 80.81% 88.42%
CHEMBL5393 Q9UNQ0 ATP-binding cassette sub-family G member 2 80.20% 97.50%

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 139585823
LOTUS LTS0025486
wikiData Q77492544