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Aureobasidin E

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 5d29ca74-e08c-4697-9f40-71b008442e0d
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (6S,9S,12R,15S,18S,21S,24S,27S)-6-benzyl-12,24-bis[(2R)-butan-2-yl]-3-[(S)-hydroxy(phenyl)methyl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(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/C60H92N8O12/c1-17-37(9)44-56(75)64(13)45(35(5)6)52(71)61-41(32-34(3)4)55(74)67(16)50(60(11,12)79)59(78)80-49(38(10)18-2)58(77)65(14)46(36(7)8)53(72)62-42(33-39-26-21-19-22-27-39)54(73)66(15)47(48(69)40-28-23-20-24-29-40)57(76)68-31-25-30-43(68)51(70)63-44/h19-24,26-29,34-38,41-50,69,79H,17-18,25,30-33H2,1-16H3,(H,61,71)(H,62,72)(H,63,70)/t37-,38-,41+,42+,43+,44+,45+,46+,47?,48+,49-,50-/m1/s1
InChI Key CCOLHNQBJDUNIC-IJYBSRRDSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C60H92N8O12
Molecular Weight 1117.40 g/mol
Exact Mass 1116.68347040 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 8.00
Atomic LogP (AlogP) 3.86
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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BRN 5474688
127785-66-4
3-(beta-Hydroxy-N-methyl-L-phenylalanine)aureobasidin A
Aureobasidin A, 3-(beta-hydroxy-N-methyl-L-phenylalanine)-
Aureobasidin A, 3-(erythro-beta-hydroxy-N-methyl-L-phenylalanine)-
144302-34-1

2D Structure

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2D Structure of Aureobasidin E

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5166 51.66%
Caco-2 - 0.8648 86.48%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.4487 44.87%
OATP2B1 inhibitior - 0.7156 71.56%
OATP1B1 inhibitior + 0.8392 83.92%
OATP1B3 inhibitior + 0.9213 92.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8601 86.01%
P-glycoprotein inhibitior + 0.7510 75.10%
P-glycoprotein substrate + 0.8638 86.38%
CYP3A4 substrate + 0.7033 70.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8090 80.90%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.7314 73.14%
CYP2C19 inhibition - 0.7625 76.25%
CYP2D6 inhibition - 0.8621 86.21%
CYP1A2 inhibition - 0.9079 90.79%
CYP2C8 inhibition + 0.6502 65.02%
CYP inhibitory promiscuity - 0.9012 90.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6040 60.40%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7926 79.26%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4234 42.34%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8895 88.95%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8673 86.73%
Acute Oral Toxicity (c) III 0.6794 67.94%
Estrogen receptor binding + 0.7787 77.87%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.6447 64.47%
Glucocorticoid receptor binding + 0.7429 74.29%
Aromatase binding + 0.5568 55.68%
PPAR gamma + 0.8061 80.61%
Honey bee toxicity - 0.7099 70.99%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9329 93.29%

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 99.89% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.83% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.25% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.92% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.96% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.89% 97.64%
CHEMBL333 P08253 Matrix metalloproteinase-2 92.53% 96.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.98% 94.45%
CHEMBL3524 P56524 Histone deacetylase 4 91.46% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.12% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 90.44% 97.05%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.29% 93.03%
CHEMBL3401 O75469 Pregnane X receptor 88.56% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.15% 86.33%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.63% 99.18%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.51% 90.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.33% 91.11%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.08% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.00% 89.00%
CHEMBL4616 Q92847 Ghrelin receptor 85.60% 92.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.78% 97.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.07% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.26% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.25% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.77% 93.56%
CHEMBL3902 P09211 Glutathione S-transferase Pi 80.65% 93.81%

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 197282
LOTUS LTS0004245
wikiData Q104953571