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Quinomycin J

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 165a8464-f517-4280-a07f-48d6628e4856
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(1R,4S,7R,11S,14R,17S,20R,24S)-2,4,12,15,17,25-hexamethyl-11,24-bis[(2S)-3-methylbutan-2-yl]-27-methylsulfanyl-3,6,10,13,16,19,23,26,28-nonaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28lambda4-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
SMILES (Canonical) CC1C(=O)N(C2CS(=O)C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
SMILES (Isomeric) C[C@H]1C(=O)N([C@H]2CS(=O)C([C@@H](C(=O)N([C@H](C(=O)OC[C@H](C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)[C@@H](C)C(C)C)C)N(C(=O)[C@@H](NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)[C@@H](C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C
InChI InChI=1S/C55H72N12O13S2/c1-27(2)29(5)42-53(76)79-24-40(63-46(69)38-23-57-34-19-15-17-21-36(34)61-38)48(71)59-32(8)50(73)67(12)44-52(75)66(11)43(30(6)28(3)4)54(77)80-25-39(62-45(68)37-22-56-33-18-14-16-20-35(33)60-37)47(70)58-31(7)49(72)64(9)41(51(74)65(42)10)26-82(78)55(44)81-13/h14-23,27-32,39-44,55H,24-26H2,1-13H3,(H,58,70)(H,59,71)(H,62,68)(H,63,69)/t29-,30-,31-,32-,39+,40+,41-,42-,43-,44+,55?,82?/m0/s1
InChI Key CZIPFEYBDNNFQN-VAVLPFJMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H72N12O13S2
Molecular Weight 1173.40 g/mol
Exact Mass 1172.47832275 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Quinomycin J

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6906 69.06%
Caco-2 - 0.8594 85.94%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5640 56.40%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8520 85.20%
OATP1B3 inhibitior + 0.9324 93.24%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8518 85.18%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.8018 80.18%
CYP3A4 substrate + 0.7124 71.24%
CYP2C9 substrate - 0.5856 58.56%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.6604 66.04%
CYP2C9 inhibition - 0.7493 74.93%
CYP2C19 inhibition - 0.7539 75.39%
CYP2D6 inhibition - 0.8736 87.36%
CYP1A2 inhibition - 0.7160 71.60%
CYP2C8 inhibition + 0.6853 68.53%
CYP inhibitory promiscuity - 0.9251 92.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.5973 59.73%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.7648 76.48%
Skin corrosion - 0.9221 92.21%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7724 77.24%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8417 84.17%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7021 70.21%
Acute Oral Toxicity (c) III 0.5898 58.98%
Estrogen receptor binding + 0.7932 79.32%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.6678 66.78%
Glucocorticoid receptor binding + 0.6983 69.83%
Aromatase binding + 0.6762 67.62%
PPAR gamma + 0.8176 81.76%
Honey bee toxicity - 0.7656 76.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5196 51.96%
Fish aquatic toxicity + 0.9163 91.63%

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 98.14% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.88% 99.23%
CHEMBL4073 P09237 Matrix metalloproteinase 7 93.29% 97.56%
CHEMBL2581 P07339 Cathepsin D 92.47% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.53% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.36% 81.11%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.02% 88.42%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.47% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.32% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.93% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.72% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.85% 90.71%
CHEMBL5028 O14672 ADAM10 85.65% 97.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.33% 97.64%
CHEMBL4208 P20618 Proteasome component C5 85.14% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 83.26% 98.59%
CHEMBL2535 P11166 Glucose transporter 83.17% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.29% 98.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.02% 92.29%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.56% 88.56%

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 145720685
LOTUS LTS0115415
wikiData Q104972828