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Aureobasidin T2

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 ae03777e-38e7-4986-a464-952353638e14
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,9S,12R,15S,18S,21S,24S,27S)-3,6-dibenzyl-12,24-bis[(2R)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,21-bis(2-methylpropyl)-9-propan-2-yl-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H94N8O11/c1-17-39(9)48-58(76)65(13)46(33-37(5)6)53(71)62-43(32-36(3)4)56(74)68(16)51(61(11,12)79)60(78)80-50(40(10)18-2)59(77)67(15)49(38(7)8)54(72)63-44(34-41-26-21-19-22-27-41)55(73)66(14)47(35-42-28-23-20-24-29-42)57(75)69-31-25-30-45(69)52(70)64-48/h19-24,26-29,36-40,43-51,79H,17-18,25,30-35H2,1-16H3,(H,62,71)(H,63,72)(H,64,70)/t39-,40-,43+,44+,45+,46+,47+,48+,49+,50-,51-/m1/s1
InChI Key FJECLCXYPCUACP-ANXDLXJGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H94N8O11
Molecular Weight 1115.40 g/mol
Exact Mass 1114.70420584 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 8.90
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Aureobasidin T2

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7460 74.60%
Caco-2 - 0.8640 86.40%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4523 45.23%
OATP2B1 inhibitior - 0.5739 57.39%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9136 91.36%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.7574 75.74%
P-glycoprotein substrate + 0.8526 85.26%
CYP3A4 substrate + 0.7119 71.19%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8243 82.43%
CYP3A4 inhibition + 0.5159 51.59%
CYP2C9 inhibition - 0.6869 68.69%
CYP2C19 inhibition - 0.7383 73.83%
CYP2D6 inhibition - 0.8677 86.77%
CYP1A2 inhibition - 0.9399 93.99%
CYP2C8 inhibition + 0.6889 68.89%
CYP inhibitory promiscuity - 0.9254 92.54%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6312 63.12%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9029 90.29%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9217 92.17%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6476 64.76%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7648 76.48%
Acute Oral Toxicity (c) III 0.6738 67.38%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7432 74.32%
Thyroid receptor binding + 0.6455 64.55%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.5716 57.16%
PPAR gamma + 0.8151 81.51%
Honey bee toxicity - 0.7424 74.24%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9803 98.03%

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 99.87% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.41% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.01% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.79% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.73% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.43% 97.64%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.70% 90.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.72% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.43% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.92% 93.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.85% 97.14%
CHEMBL1902 P62942 FK506-binding protein 1A 88.77% 97.05%
CHEMBL3524 P56524 Histone deacetylase 4 88.04% 92.97%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.59% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.26% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.45% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.61% 89.00%
CHEMBL4616 Q92847 Ghrelin receptor 84.70% 92.00%
CHEMBL3401 O75469 Pregnane X receptor 84.25% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.73% 93.56%
CHEMBL1949 P62937 Cyclophilin A 81.44% 98.57%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.27% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.09% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.96% 97.09%

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 10260650
LOTUS LTS0024739
wikiData Q77559862