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Quinomycin 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 d550f548-1ed2-425c-8d7a-099806f024ec
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[11,24-di(butan-2-yl)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H68N12O12S2/c1-12-27(3)40-51(74)76-24-38(61-44(67)36-23-55-32-19-15-17-21-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)64(9)41(28(4)13-2)52(75)77-25-37(60-43(66)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(5)47(70)62(7)39(49(72)63(40)8)26-79-53(42)78-11/h14-23,27-30,37-42,53H,12-13,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)
InChI Key RDXUWMJKBKETFO-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C53H68N12O12S2
Molecular Weight 1129.30 g/mol
Exact Mass 1128.45210800 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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13602-52-3
N-[11,24-di(butan-2-yl)-2,4,12,15,17,25-hexamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
BRN 1071167
Quinomycin A, 4-(N-methylalloisoleucine)-8-(N-methylalloisoleucine)-
DTXSID701318093

2D Structure

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2D Structure of Quinomycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6742 67.42%
Caco-2 - 0.8587 85.87%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4811 48.11%
OATP2B1 inhibitior - 0.8526 85.26%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior + 0.9306 93.06%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior + 0.9337 93.37%
P-glycoprotein inhibitior + 0.7515 75.15%
P-glycoprotein substrate + 0.7969 79.69%
CYP3A4 substrate + 0.7027 70.27%
CYP2C9 substrate - 0.5628 56.28%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition + 0.5273 52.73%
CYP2C9 inhibition - 0.6194 61.94%
CYP2C19 inhibition - 0.6650 66.50%
CYP2D6 inhibition - 0.8360 83.60%
CYP1A2 inhibition - 0.6636 66.36%
CYP2C8 inhibition + 0.7204 72.04%
CYP inhibitory promiscuity - 0.8094 80.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6053 60.53%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7719 77.19%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7787 77.87%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8582 85.82%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9462 94.62%
Nephrotoxicity - 0.7194 71.94%
Acute Oral Toxicity (c) III 0.6153 61.53%
Estrogen receptor binding + 0.7860 78.60%
Androgen receptor binding + 0.7641 76.41%
Thyroid receptor binding + 0.6621 66.21%
Glucocorticoid receptor binding + 0.6993 69.93%
Aromatase binding + 0.6858 68.58%
PPAR gamma + 0.8127 81.27%
Honey bee toxicity - 0.7825 78.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5347 53.47%
Fish aquatic toxicity + 0.9545 95.45%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.61% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.54% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.83% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 92.31% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.50% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.48% 99.17%
CHEMBL4208 P20618 Proteasome component C5 88.05% 90.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 87.97% 81.11%
CHEMBL3401 O75469 Pregnane X receptor 87.64% 94.73%
CHEMBL255 P29275 Adenosine A2b receptor 87.53% 98.59%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.39% 97.64%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 85.30% 88.42%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.82% 90.71%
CHEMBL202 P00374 Dihydrofolate reductase 81.96% 89.92%
CHEMBL2443 P49862 Kallikrein 7 81.89% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.43% 89.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.43% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.42% 98.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.27% 86.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.93% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.41% 95.71%

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 3038037
LOTUS LTS0046163
wikiData Q105234539