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Azolemycin 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 9d8d8694-085e-4f5d-9705-341bdee93714
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name methyl (2S,3S)-2-[[2-[2-[2-[2-[(1S)-1-[[(2Z)-2-hydroxyimino-3-methylbutanoyl]amino]-2-methylpropyl]-1,3-oxazol-4-yl]-5-methyl-1,3-oxazol-4-yl]-1,3-thiazol-4-yl]-5-methyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)C(C(C)C)NC(=O)C(=NO)C(C)C)C)C
SMILES (Isomeric) CC[C@H](C)[C@@H](C(=O)OC)NC(=O)C1=C(OC(=N1)C2=CSC(=N2)C3=C(OC(=N3)C4=COC(=N4)[C@H](C(C)C)NC(=O)/C(=N\O)/C(C)C)C)C
InChI InChI=1S/C31H39N7O8S/c1-10-15(6)22(31(41)43-9)35-26(40)23-16(7)45-28(36-23)19-12-47-30(33-19)24-17(8)46-27(37-24)18-11-44-29(32-18)21(14(4)5)34-25(39)20(38-42)13(2)3/h11-15,21-22,42H,10H2,1-9H3,(H,34,39)(H,35,40)/b38-20-/t15-,21-,22-/m0/s1
InChI Key OGPVNMCZOXNJEF-JLTVGRRMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H39N7O8S
Molecular Weight 669.80 g/mol
Exact Mass 669.25808240 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 5.34
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Azolemycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4851 48.51%
Caco-2 - 0.8504 85.04%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5655 56.55%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.8460 84.60%
OATP1B3 inhibitior + 0.9325 93.25%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9119 91.19%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.6246 62.46%
CYP3A4 substrate + 0.6748 67.48%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8797 87.97%
CYP3A4 inhibition - 0.8693 86.93%
CYP2C9 inhibition - 0.6521 65.21%
CYP2C19 inhibition - 0.5578 55.78%
CYP2D6 inhibition - 0.8888 88.88%
CYP1A2 inhibition - 0.5852 58.52%
CYP2C8 inhibition + 0.6827 68.27%
CYP inhibitory promiscuity - 0.7916 79.16%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7043 70.43%
Carcinogenicity (trinary) Non-required 0.6041 60.41%
Eye corrosion - 0.9809 98.09%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7748 77.48%
Skin corrosion - 0.9313 93.13%
Ames mutagenesis + 0.5346 53.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7419 74.19%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.7034 70.34%
skin sensitisation - 0.8297 82.97%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.6333 63.33%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.6257 62.57%
Acute Oral Toxicity (c) III 0.5058 50.58%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7117 71.17%
Thyroid receptor binding + 0.6361 63.61%
Glucocorticoid receptor binding + 0.6482 64.82%
Aromatase binding + 0.7020 70.20%
PPAR gamma + 0.6834 68.34%
Honey bee toxicity - 0.7009 70.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9353 93.53%

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 99.45% 87.67%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 95.51% 81.11%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 94.30% 95.39%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 92.90% 90.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.13% 99.17%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.97% 93.65%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.90% 97.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.87% 99.23%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 90.86% 96.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.86% 96.00%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 89.64% 92.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.93% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.79% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.71% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 87.40% 94.73%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.37% 85.30%
CHEMBL2581 P07339 Cathepsin D 86.95% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 85.49% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.73% 93.56%
CHEMBL4208 P20618 Proteasome component C5 84.18% 90.00%
CHEMBL3308 P55212 Caspase-6 82.22% 97.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.65% 97.21%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.56% 92.68%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.00% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.68% 91.24%
CHEMBL1977 P11473 Vitamin D receptor 80.50% 99.43%

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 132565389
LOTUS LTS0233063
wikiData Q77385398