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N-[5-butan-2-yl-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide

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 e78176ca-87d5-4989-a174-b694ab54616e
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[5-butan-2-yl-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)C(C(=O)OC(C(=O)OC(C(C(=O)OC(C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)C(C)C)(C)C)CC(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)C(C(=O)OC(C(=O)OC(C(C(=O)OC(C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)C(C)C)(C)C)CC(C)C
InChI InChI=1S/C36H51N3O13/c1-11-19(6)28-31(44)38-24(15-17(2)3)29(42)36(9,10)35(48)52-27(18(4)5)34(47)49-20(7)25(33(46)50-21(8)32(45)51-28)39-30(43)22-13-12-14-23(26(22)41)37-16-40/h12-14,16-21,24-25,27-28,41H,11,15H2,1-10H3,(H,37,40)(H,38,44)(H,39,43)
InChI Key NBVBHNUFSYRTEN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H51N3O13
Molecular Weight 733.80 g/mol
Exact Mass 733.34218869 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 2.59
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[5-butan-2-yl-2,10,10,16-tetramethyl-8-(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-13-propan-2-yl-1,4,12,15-tetraoxa-7-azacyclooctadec-17-yl]-3-formamido-2-hydroxybenzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5622 56.22%
Caco-2 - 0.8517 85.17%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5301 53.01%
OATP2B1 inhibitior + 0.5750 57.50%
OATP1B1 inhibitior + 0.6931 69.31%
OATP1B3 inhibitior + 0.9131 91.31%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8509 85.09%
P-glycoprotein inhibitior + 0.7677 76.77%
P-glycoprotein substrate + 0.8402 84.02%
CYP3A4 substrate + 0.6874 68.74%
CYP2C9 substrate + 0.6156 61.56%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.7736 77.36%
CYP2C9 inhibition - 0.7593 75.93%
CYP2C19 inhibition - 0.8582 85.82%
CYP2D6 inhibition - 0.9109 91.09%
CYP1A2 inhibition - 0.8650 86.50%
CYP2C8 inhibition + 0.7113 71.13%
CYP inhibitory promiscuity - 0.8267 82.67%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6559 65.59%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9183 91.83%
Skin irritation - 0.8005 80.05%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5893 58.93%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6818 68.18%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8419 84.19%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.4898 48.98%
Acute Oral Toxicity (c) III 0.6280 62.80%
Estrogen receptor binding + 0.8125 81.25%
Androgen receptor binding + 0.7516 75.16%
Thyroid receptor binding + 0.6117 61.17%
Glucocorticoid receptor binding + 0.7585 75.85%
Aromatase binding + 0.6642 66.42%
PPAR gamma + 0.7720 77.20%
Honey bee toxicity - 0.7949 79.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8695 86.95%

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 98.32% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.39% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.95% 95.56%
CHEMBL221 P23219 Cyclooxygenase-1 93.62% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.48% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.65% 99.23%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.26% 89.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.79% 96.47%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.29% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.83% 94.45%
CHEMBL2535 P11166 Glucose transporter 87.62% 98.75%
CHEMBL3837 P07711 Cathepsin L 87.48% 96.61%
CHEMBL3401 O75469 Pregnane X receptor 86.12% 94.73%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.97% 97.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.92% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.85% 100.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.68% 94.80%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.92% 94.33%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.59% 85.11%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.19% 85.83%
CHEMBL1949 P62937 Cyclophilin A 80.97% 98.57%

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 74073788
LOTUS LTS0217999
wikiData Q104172275