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aureobasidin S2b

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 a7001e4f-c413-4678-9a85-27bc7e56095f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6R,9S,12R,15R,18S,21R,24S,27S)-3,6-dibenzyl-24-[(2S)-butan-2-yl]-12-[(2S)-4-hydroxybutan-2-yl]-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/c1-16-38(8)46-57(76)65(13)47(36(4)5)52(71)61-42(32-35(2)3)55(74)67(15)50(60(10,11)79)59(78)80-49(39(9)29-31-69)58(77)66(14)48(37(6)7)53(72)62-43(33-40-24-19-17-20-25-40)54(73)64(12)45(34-41-26-21-18-22-27-41)56(75)68-30-23-28-44(68)51(70)63-46/h17-22,24-27,35-39,42-50,69,79H,16,23,28-34H2,1-15H3,(H,61,71)(H,62,72)(H,63,70)/t38-,39-,42-,43+,44-,45+,46-,47+,48-,49+,50-/m0/s1
InChI Key SJMVYAHBOJDUII-VOHMGLQJSA-N
Popularity 2 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 7.30
Atomic LogP (AlogP) 3.34
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of aureobasidin S2b

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8443 84.43%
Caco-2 - 0.8657 86.57%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.6285 62.85%
OATP2B1 inhibitior - 0.8553 85.53%
OATP1B1 inhibitior + 0.8264 82.64%
OATP1B3 inhibitior + 0.9242 92.42%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9236 92.36%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate + 0.8622 86.22%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 0.6095 60.95%
CYP2D6 substrate - 0.8325 83.25%
CYP3A4 inhibition + 0.6116 61.16%
CYP2C9 inhibition - 0.7688 76.88%
CYP2C19 inhibition - 0.7793 77.93%
CYP2D6 inhibition - 0.8556 85.56%
CYP1A2 inhibition - 0.9607 96.07%
CYP2C8 inhibition + 0.6613 66.13%
CYP inhibitory promiscuity - 0.9376 93.76%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5756 57.56%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7870 78.70%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3941 39.41%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8969 89.69%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6949 69.49%
Acute Oral Toxicity (c) III 0.6541 65.41%
Estrogen receptor binding + 0.7777 77.77%
Androgen receptor binding + 0.7498 74.98%
Thyroid receptor binding + 0.6511 65.11%
Glucocorticoid receptor binding + 0.7385 73.85%
Aromatase binding + 0.5773 57.73%
PPAR gamma + 0.8121 81.21%
Honey bee toxicity - 0.7354 73.54%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9164 91.64%

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 99.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL333 P08253 Matrix metalloproteinase-2 97.18% 96.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.07% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.40% 97.25%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.34% 97.64%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 94.04% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 93.13% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.31% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.57% 94.45%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.09% 97.14%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.12% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.23% 93.03%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.81% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.80% 99.23%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.55% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 87.49% 94.73%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.20% 94.66%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.70% 90.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.62% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.72% 89.00%
CHEMBL4616 Q92847 Ghrelin receptor 85.56% 92.00%
CHEMBL1902 P62942 FK506-binding protein 1A 85.40% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.72% 86.33%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.93% 96.37%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.51% 98.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.24% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.17% 97.09%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.90% 96.90%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.42% 98.46%

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 139588890
LOTUS LTS0198190
wikiData Q105254426