PlantaeDB Logo
Login Sign-up

Aureobasidin-U2

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

Top
Internal ID dd7988e0-1495-4fd0-8b96-a7006d38f352
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 6-benzyl-21-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,16,22-trimethyl-18-(2-methylpropyl)-9,12,15,24-tetra(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/C58H88N8O11/c1-16-37(12)46-52(70)60-40(30-32(2)3)54(72)63(13)45(35(8)9)58(76)77-49(36(10)11)53(71)61-43(33(4)5)51(69)59-41(31-38-24-19-17-20-25-38)55(73)65(15)47(48(67)39-26-21-18-22-27-39)57(75)66-29-23-28-42(66)50(68)62-44(34(6)7)56(74)64(46)14/h17-22,24-27,32-37,40-49,67H,16,23,28-31H2,1-15H3,(H,59,69)(H,60,70)(H,61,71)(H,62,68)
InChI Key UTZDHXIEFZQEIN-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C58H88N8O11
Molecular Weight 1073.40 g/mol
Exact Mass 1072.65725565 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 8.30
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

Top
CHEBI:203669
6-benzyl-21-butan-2-yl-3-[hydroxy(phenyl)methyl]-4,16,22-trimethyl-18-(2-methylpropyl)-9,12,15,24-tetra(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

2D Structure

Top
2D Structure of Aureobasidin-U2

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7605 76.05%
Caco-2 - 0.8652 86.52%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.4499 44.99%
OATP2B1 inhibitior - 0.5715 57.15%
OATP1B1 inhibitior + 0.8387 83.87%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8522 85.22%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate + 0.8670 86.70%
CYP3A4 substrate + 0.6950 69.50%
CYP2C9 substrate - 0.8105 81.05%
CYP2D6 substrate - 0.7878 78.78%
CYP3A4 inhibition - 0.5756 57.56%
CYP2C9 inhibition - 0.8114 81.14%
CYP2C19 inhibition - 0.8811 88.11%
CYP2D6 inhibition - 0.8989 89.89%
CYP1A2 inhibition - 0.9363 93.63%
CYP2C8 inhibition + 0.5717 57.17%
CYP inhibitory promiscuity - 0.9631 96.31%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6137 61.37%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3757 37.57%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6177 61.77%
skin sensitisation - 0.8961 89.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8928 89.28%
Acute Oral Toxicity (c) III 0.7049 70.49%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7315 73.15%
Thyroid receptor binding + 0.6023 60.23%
Glucocorticoid receptor binding + 0.7083 70.83%
Aromatase binding + 0.5427 54.27%
PPAR gamma + 0.8004 80.04%
Honey bee toxicity - 0.7603 76.03%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9317 93.17%

Targets

Top

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 99.83% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.99% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.31% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.30% 97.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.30% 82.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.63% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.59% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.49% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 90.45% 99.18%
CHEMBL3524 P56524 Histone deacetylase 4 90.15% 92.97%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.89% 90.08%
CHEMBL1949 P62937 Cyclophilin A 88.95% 98.57%
CHEMBL204 P00734 Thrombin 88.60% 96.01%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.34% 93.03%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.09% 96.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.01% 95.89%
CHEMBL1978 P11511 Cytochrome P450 19A1 86.96% 91.76%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.64% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.55% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.53% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 85.16% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.86% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 83.43% 97.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.31% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.40% 93.00%
CHEMBL4616 Q92847 Ghrelin receptor 80.39% 92.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.36% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.04% 97.14%

Plants that contains it

Top
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

Top
PubChem 85156703
LOTUS LTS0254039
wikiData Q77379844