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4-(Butanoylamino)-5-[14,20-di(butan-2-yl)-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide

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 7a2ccd1a-f6c2-48bc-98df-8e48b0881749
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-(butanoylamino)-5-[14,20-di(butan-2-yl)-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide
SMILES (Canonical) CCCC(=O)NC(CCC(=O)N)C(=O)N1CC(C2C1C(=O)NC(C(=O)NC3CCC(N(C3=O)C(C(=O)N(C(C(=O)NC(C(=O)O2)C(C)CC)CC4=CC=C(C=C4)O)C)C(C)CC)O)CC(C)C)C
SMILES (Isomeric) CCCC(=O)NC(CCC(=O)N)C(=O)N1CC(C2C1C(=O)NC(C(=O)NC3CCC(N(C3=O)C(C(=O)N(C(C(=O)NC(C(=O)O2)C(C)CC)CC4=CC=C(C=C4)O)C)C(C)CC)O)CC(C)C)C
InChI InChI=1S/C48H74N8O12/c1-10-13-36(59)50-31(18-20-35(49)58)45(64)55-24-28(8)41-40(55)44(63)52-33(22-25(4)5)42(61)51-32-19-21-37(60)56(46(32)65)39(27(7)12-3)47(66)54(9)34(23-29-14-16-30(57)17-15-29)43(62)53-38(26(6)11-2)48(67)68-41/h14-17,25-28,31-34,37-41,57,60H,10-13,18-24H2,1-9H3,(H2,49,58)(H,50,59)(H,51,61)(H,52,63)(H,53,62)
InChI Key KKMAWFNZQASNQS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H74N8O12
Molecular Weight 955.10 g/mol
Exact Mass 954.54261983 g/mol
Topological Polar Surface Area (TPSA) 287.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 0.99
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 15

Synonyms

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157744-21-3
SCHEMBL1593213

2D Structure

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2D Structure of 4-(Butanoylamino)-5-[14,20-di(butan-2-yl)-22-hydroxy-17-[(4-hydroxyphenyl)methyl]-10,18-dimethyl-4-(2-methylpropyl)-3,6,13,16,19,25-hexaoxo-12-oxa-2,5,8,15,18,21-hexazatricyclo[19.3.1.07,11]pentacosan-8-yl]-5-oxopentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6225 62.25%
Caco-2 - 0.8632 86.32%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4914 49.14%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.8091 80.91%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7425 74.25%
P-glycoprotein inhibitior + 0.7441 74.41%
P-glycoprotein substrate + 0.8962 89.62%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 0.7908 79.08%
CYP2D6 substrate - 0.8319 83.19%
CYP3A4 inhibition - 0.8340 83.40%
CYP2C9 inhibition - 0.9026 90.26%
CYP2C19 inhibition - 0.8707 87.07%
CYP2D6 inhibition - 0.8830 88.30%
CYP1A2 inhibition - 0.9401 94.01%
CYP2C8 inhibition + 0.7703 77.03%
CYP inhibitory promiscuity - 0.9879 98.79%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6082 60.82%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9044 90.44%
Skin irritation - 0.7954 79.54%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8855 88.55%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8650 86.50%
Acute Oral Toxicity (c) III 0.6012 60.12%
Estrogen receptor binding + 0.8320 83.20%
Androgen receptor binding + 0.7156 71.56%
Thyroid receptor binding + 0.5687 56.87%
Glucocorticoid receptor binding + 0.5566 55.66%
Aromatase binding + 0.6354 63.54%
PPAR gamma + 0.7981 79.81%
Honey bee toxicity - 0.6990 69.90%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7782 77.82%

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
CHEMBL4040 P28482 MAP kinase ERK2 100.00% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.96% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.12% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.60% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.76% 90.71%
CHEMBL261 P00915 Carbonic anhydrase I 93.95% 96.76%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.95% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.71% 93.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 93.40% 97.23%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.63% 82.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.07% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.81% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 90.98% 85.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.57% 82.69%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.47% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.32% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.97% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 87.89% 91.19%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 87.28% 88.42%
CHEMBL1949 P62937 Cyclophilin A 86.82% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.62% 97.64%
CHEMBL2514 O95665 Neurotensin receptor 2 86.22% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.17% 89.50%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.06% 94.00%
CHEMBL3837 P07711 Cathepsin L 84.08% 96.61%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.97% 97.14%
CHEMBL255 P29275 Adenosine A2b receptor 83.72% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.65% 96.47%
CHEMBL1978 P11511 Cytochrome P450 19A1 83.53% 91.76%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.41% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.30% 95.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.29% 93.65%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 82.05% 83.10%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.88% 92.29%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.73% 97.25%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 81.08% 98.46%
CHEMBL3384 Q16512 Protein kinase N1 80.89% 80.71%

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 177999
LOTUS LTS0116024
wikiData Q104170355