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N-[19-benzyl-16-butan-2-yl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide

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 6fe3c56f-f68f-4b0b-af07-df81707a58fb
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[19-benzyl-16-butan-2-yl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H80N8O10/c1-16-34(7)45-53(70)60(14)44(32(4)5)54(71)72-37(10)43(56-47(64)39-25-21-18-22-26-39)52(69)59(13)41(27-31(2)3)50(67)58(12)36(9)48(65)62-30-33(6)28-42(62)51(68)57(11)35(8)46(63)55-40(49(66)61(45)15)29-38-23-19-17-20-24-38/h17-26,31-37,40-45H,16,27-30H2,1-15H3,(H,55,63)(H,56,64)
InChI Key FWWOFNCROANNII-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H80N8O10
Molecular Weight 1001.30 g/mol
Exact Mass 1000.59974078 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 10
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[19-benzyl-16-butan-2-yl-3,4,7,10,14,17,22,23,27-nonamethyl-6-(2-methylpropyl)-2,5,8,12,15,18,21,24-octaoxo-13-propan-2-yl-11-oxa-1,4,7,14,17,20,23-heptazabicyclo[23.3.0]octacosan-9-yl]benzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8710 87.10%
Caco-2 - 0.8546 85.46%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4812 48.12%
OATP2B1 inhibitior - 0.5672 56.72%
OATP1B1 inhibitior + 0.8152 81.52%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8109 81.09%
BSEP inhibitior + 0.8094 80.94%
P-glycoprotein inhibitior + 0.7663 76.63%
P-glycoprotein substrate + 0.8695 86.95%
CYP3A4 substrate + 0.7113 71.13%
CYP2C9 substrate - 0.6054 60.54%
CYP2D6 substrate - 0.8485 84.85%
CYP3A4 inhibition - 0.7109 71.09%
CYP2C9 inhibition - 0.8024 80.24%
CYP2C19 inhibition - 0.7198 71.98%
CYP2D6 inhibition - 0.8367 83.67%
CYP1A2 inhibition - 0.8551 85.51%
CYP2C8 inhibition + 0.6451 64.51%
CYP inhibitory promiscuity - 0.8926 89.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5870 58.70%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7953 79.53%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6236 62.36%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8712 87.12%
Nephrotoxicity - 0.6600 66.00%
Acute Oral Toxicity (c) III 0.6829 68.29%
Estrogen receptor binding + 0.7934 79.34%
Androgen receptor binding + 0.7546 75.46%
Thyroid receptor binding + 0.6270 62.70%
Glucocorticoid receptor binding + 0.7446 74.46%
Aromatase binding + 0.5758 57.58%
PPAR gamma + 0.8008 80.08%
Honey bee toxicity - 0.7559 75.59%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9805 98.05%

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 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.90% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.04% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.71% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.76% 96.47%
CHEMBL221 P23219 Cyclooxygenase-1 92.09% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.44% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.08% 93.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.12% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 88.80% 94.73%
CHEMBL4072 P07858 Cathepsin B 88.62% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.00% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.45% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.26% 95.00%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 84.51% 96.37%
CHEMBL4531 P17931 Galectin-3 84.28% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 83.85% 89.67%
CHEMBL1949 P62937 Cyclophilin A 83.48% 98.57%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.16% 82.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.42% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.19% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.77% 95.50%
CHEMBL4616 Q92847 Ghrelin receptor 80.53% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.18% 90.71%

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 73158535
LOTUS LTS0235064
wikiData Q104166863