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Aspergillicin 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 f5945419-8861-42f7-a9d8-457089600b75
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[(3S,9R,12S,13R,16S,19S,22S)-19-[(4-methoxyphenyl)methyl]-13,20-dimethyl-2,8,11,15,18,21-hexaoxo-16-propan-2-yl-9-propyl-14-oxa-1,7,10,17,20-pentazatricyclo[20.3.0.03,7]pentacosan-12-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54N6O9/c1-8-11-26-34(47)42-18-10-13-28(42)36(49)43-19-9-12-27(43)35(48)41(6)29(20-24-14-16-25(51-7)17-15-24)32(45)40-30(21(2)3)37(50)52-22(4)31(33(46)39-26)38-23(5)44/h14-17,21-22,26-31H,8-13,18-20H2,1-7H3,(H,38,44)(H,39,46)(H,40,45)/t22-,26-,27+,28+,29+,30+,31+/m1/s1
InChI Key WQYQLZJEDBPTDY-KZELWVORSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C37H54N6O9
Molecular Weight 726.90 g/mol
Exact Mass 726.39522732 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 0.92
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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CHEMBL3593957

2D Structure

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2D Structure of Aspergillicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7313 73.13%
Caco-2 - 0.8165 81.65%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5188 51.88%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.8147 81.47%
OATP1B3 inhibitior + 0.9152 91.52%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9293 92.93%
P-glycoprotein inhibitior + 0.8079 80.79%
P-glycoprotein substrate + 0.8904 89.04%
CYP3A4 substrate + 0.6972 69.72%
CYP2C9 substrate + 0.5905 59.05%
CYP2D6 substrate - 0.7934 79.34%
CYP3A4 inhibition - 0.5854 58.54%
CYP2C9 inhibition - 0.8328 83.28%
CYP2C19 inhibition - 0.8469 84.69%
CYP2D6 inhibition - 0.7994 79.94%
CYP1A2 inhibition - 0.9135 91.35%
CYP2C8 inhibition + 0.5503 55.03%
CYP inhibitory promiscuity - 0.8839 88.39%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6409 64.09%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9257 92.57%
Skin irritation - 0.7894 78.94%
Skin corrosion - 0.9300 93.00%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4482 44.82%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5786 57.86%
skin sensitisation - 0.8950 89.50%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8719 87.19%
Acute Oral Toxicity (c) III 0.6555 65.55%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding + 0.5789 57.89%
Glucocorticoid receptor binding + 0.7039 70.39%
Aromatase binding + 0.6058 60.58%
PPAR gamma + 0.7677 76.77%
Honey bee toxicity - 0.8014 80.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9753 97.53%

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
CHEMBL2581 P07339 Cathepsin D 99.72% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.63% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.34% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.76% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.34% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.12% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 93.07% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.41% 90.08%
CHEMBL333 P08253 Matrix metalloproteinase-2 91.40% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.27% 91.11%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.16% 94.66%
CHEMBL3837 P07711 Cathepsin L 90.05% 96.61%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.05% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.97% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 87.94% 97.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.17% 94.00%
CHEMBL4208 P20618 Proteasome component C5 86.51% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL4531 P17931 Galectin-3 85.21% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.18% 95.89%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.80% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.43% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.97% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.59% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.47% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.99% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.44% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.43% 94.33%

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 10974616
LOTUS LTS0117065
wikiData Q77610697