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4-[[5-Benzyl-2-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

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 1e719c54-80ce-4258-ac1e-db0ee0547e55
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 4-[[5-benzyl-2-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C)C(C)C)CC4=CC=CC=C4)C
SMILES (Isomeric) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)OC(C(C(=O)NC(C(=O)NC2CCC(N1C2=O)O)CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CC3=CC=C(C=C3)O)O)C)C(C)C)CC4=CC=CC=C4)C
InChI InChI=1S/C49H69N7O14/c1-9-27(6)41-48(68)55(8)35(22-29-13-11-10-12-14-29)44(64)53-39(26(4)5)49(69)70-28(7)40(46(66)52-33(21-25(2)3)42(62)50-32-19-20-37(59)56(41)47(32)67)54-43(63)34(24-38(60)61)51-45(65)36(58)23-30-15-17-31(57)18-16-30/h10-18,25-28,32-37,39-41,57-59H,9,19-24H2,1-8H3,(H,50,62)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,60,61)
InChI Key JRKQMCKTFHKZAH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H69N7O14
Molecular Weight 980.10 g/mol
Exact Mass 979.49024990 g/mol
Topological Polar Surface Area (TPSA) 310.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 0.27
H-Bond Acceptor 13
H-Bond Donor 9
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[5-Benzyl-2-butan-2-yl-21-hydroxy-4,11-dimethyl-15-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-[[2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6862 68.62%
Caco-2 - 0.8685 86.85%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4467 44.67%
OATP2B1 inhibitior - 0.7206 72.06%
OATP1B1 inhibitior + 0.8011 80.11%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8890 88.90%
BSEP inhibitior + 0.8081 80.81%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.8812 88.12%
CYP3A4 substrate + 0.7344 73.44%
CYP2C9 substrate - 0.5958 59.58%
CYP2D6 substrate - 0.8467 84.67%
CYP3A4 inhibition - 0.7563 75.63%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.8534 85.34%
CYP2D6 inhibition - 0.8963 89.63%
CYP1A2 inhibition - 0.8934 89.34%
CYP2C8 inhibition + 0.7734 77.34%
CYP inhibitory promiscuity - 0.9745 97.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6366 63.66%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.7864 78.64%
Skin corrosion - 0.9304 93.04%
Ames mutagenesis - 0.5956 59.56%
Human Ether-a-go-go-Related Gene inhibition - 0.4469 44.69%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8833 88.33%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8837 88.37%
Nephrotoxicity - 0.6725 67.25%
Acute Oral Toxicity (c) III 0.7024 70.24%
Estrogen receptor binding + 0.8136 81.36%
Androgen receptor binding + 0.7164 71.64%
Thyroid receptor binding + 0.6068 60.68%
Glucocorticoid receptor binding + 0.6680 66.80%
Aromatase binding + 0.6094 60.94%
PPAR gamma + 0.8088 80.88%
Honey bee toxicity - 0.6953 69.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.7476 74.76%

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 99.98% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL4072 P07858 Cathepsin B 97.73% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 97.68% 90.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.04% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.65% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.43% 90.08%
CHEMBL3837 P07711 Cathepsin L 95.22% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.84% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 94.56% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.94% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.90% 85.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 93.73% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.69% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.54% 93.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.83% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.83% 93.56%
CHEMBL1949 P62937 Cyclophilin A 89.59% 98.57%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.77% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.24% 89.00%
CHEMBL3468 P55210 Caspase-7 87.08% 95.68%
CHEMBL1255126 O15151 Protein Mdm4 86.35% 90.20%
CHEMBL1944 P08473 Neprilysin 85.40% 92.63%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.27% 99.15%
CHEMBL268 P43235 Cathepsin K 84.25% 96.85%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.25% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.13% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.70% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 83.60% 95.93%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.38% 94.66%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.37% 89.67%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.26% 96.38%
CHEMBL3776 Q14790 Caspase-8 82.25% 97.06%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.24% 100.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.97% 82.38%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.04% 95.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.42% 95.89%
CHEMBL2514 O95665 Neurotensin receptor 2 80.12% 100.00%

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 76023414
LOTUS LTS0206679
wikiData Q104169806