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2-[34-Butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

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 0fea72a3-e924-4eae-a9e2-ec979403f81a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
SMILES (Canonical) CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O
SMILES (Isomeric) CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O
InChI InChI=1S/C39H54N10O12S/c1-5-16(2)31-36(59)42-12-29(54)43-26-15-62-38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(60)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)57/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)
InChI Key JPQAXLYDHQQGBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54N10O12S
Molecular Weight 887.00 g/mol
Exact Mass 886.36433837 g/mol
Topological Polar Surface Area (TPSA) 369.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -3.91
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[34-Butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8974 89.74%
Caco-2 - 0.8718 87.18%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.4283 42.83%
OATP2B1 inhibitior - 0.7256 72.56%
OATP1B1 inhibitior + 0.8022 80.22%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.8058 80.58%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9141 91.41%
P-glycoprotein inhibitior + 0.7407 74.07%
P-glycoprotein substrate + 0.8845 88.45%
CYP3A4 substrate + 0.7130 71.30%
CYP2C9 substrate - 0.6089 60.89%
CYP2D6 substrate - 0.8160 81.60%
CYP3A4 inhibition - 0.8574 85.74%
CYP2C9 inhibition - 0.7687 76.87%
CYP2C19 inhibition - 0.6894 68.94%
CYP2D6 inhibition - 0.8961 89.61%
CYP1A2 inhibition - 0.7469 74.69%
CYP2C8 inhibition + 0.7929 79.29%
CYP inhibitory promiscuity - 0.7112 71.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5885 58.85%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9093 90.93%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4325 43.25%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5664 56.64%
skin sensitisation - 0.8516 85.16%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7266 72.66%
Acute Oral Toxicity (c) III 0.5482 54.82%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.5608 56.08%
Glucocorticoid receptor binding - 0.4697 46.97%
Aromatase binding + 0.6493 64.93%
PPAR gamma + 0.7595 75.95%
Honey bee toxicity - 0.7008 70.08%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8820 88.20%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.52% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.51% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.94% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.38% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.30% 85.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 93.59% 95.56%
CHEMBL255 P29275 Adenosine A2b receptor 92.93% 98.59%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.86% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.56% 91.71%
CHEMBL2535 P11166 Glucose transporter 92.22% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.71% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.07% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 89.54% 82.38%
CHEMBL2443 P49862 Kallikrein 7 88.51% 94.00%
CHEMBL217 P14416 Dopamine D2 receptor 88.39% 95.62%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.19% 97.25%
CHEMBL220 P22303 Acetylcholinesterase 87.99% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 87.89% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.45% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.25% 95.89%
CHEMBL4071 P08311 Cathepsin G 87.21% 94.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.53% 93.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 86.48% 89.62%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.80% 99.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.54% 99.17%
CHEMBL4208 P20618 Proteasome component C5 85.51% 90.00%
CHEMBL236 P41143 Delta opioid receptor 84.74% 99.35%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.74% 97.23%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 84.13% 80.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.75% 90.08%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.82% 85.00%
CHEMBL1902 P62942 FK506-binding protein 1A 82.35% 97.05%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.11% 83.10%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.75% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.57% 96.90%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.42% 93.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.34% 88.56%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.31% 93.40%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.19% 91.79%
CHEMBL2996 Q05655 Protein kinase C delta 80.17% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.07% 86.33%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 26116
LOTUS LTS0197196
wikiData Q105133064