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N-[5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-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 29b16420-60de-4cda-ae3d-4f6326c63d0f
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[5-butan-2-yl-2,10,10,16-tetramethyl-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-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)CC(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)CC(C)C)(C)C)CC(C)C
InChI InChI=1S/C37H53N3O13/c1-11-20(6)29-32(45)39-25(15-18(2)3)30(43)37(9,10)36(49)52-26(16-19(4)5)34(47)50-21(7)27(35(48)51-22(8)33(46)53-29)40-31(44)23-13-12-14-24(28(23)42)38-17-41/h12-14,17-22,25-27,29,42H,11,15-16H2,1-10H3,(H,38,41)(H,39,45)(H,40,44)
InChI Key HJNZTHHOZWMVPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H53N3O13
Molecular Weight 747.80 g/mol
Exact Mass 747.35783875 g/mol
Topological Polar Surface Area (TPSA) 230.00 Ų
XlogP 6.30
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 10

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-8,13-bis(2-methylpropyl)-3,6,9,11,14,18-hexaoxo-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 - 0.5707 57.07%
Caco-2 - 0.8529 85.29%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5343 53.43%
OATP2B1 inhibitior + 0.7113 71.13%
OATP1B1 inhibitior + 0.6926 69.26%
OATP1B3 inhibitior + 0.9079 90.79%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.7725 77.25%
P-glycoprotein substrate + 0.8316 83.16%
CYP3A4 substrate + 0.6870 68.70%
CYP2C9 substrate + 0.6156 61.56%
CYP2D6 substrate - 0.8729 87.29%
CYP3A4 inhibition - 0.8190 81.90%
CYP2C9 inhibition - 0.8132 81.32%
CYP2C19 inhibition - 0.8820 88.20%
CYP2D6 inhibition - 0.9238 92.38%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7204 72.04%
CYP inhibitory promiscuity - 0.8627 86.27%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6335 63.35%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.8042 80.42%
Skin corrosion - 0.9339 93.39%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5706 57.06%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.6693 66.93%
skin sensitisation - 0.8284 82.84%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.6214 62.14%
Acute Oral Toxicity (c) III 0.6364 63.64%
Estrogen receptor binding + 0.8206 82.06%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding + 0.5822 58.22%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.6824 68.24%
PPAR gamma + 0.7781 77.81%
Honey bee toxicity - 0.7955 79.55%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.7768 77.68%

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 98.16% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.14% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.03% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.33% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.78% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.42% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.98% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.67% 91.11%
CHEMBL3837 P07711 Cathepsin L 89.42% 96.61%
CHEMBL2535 P11166 Glucose transporter 88.92% 98.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.45% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.31% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.84% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.99% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 86.78% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.47% 93.03%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.82% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.47% 83.10%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.85% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.45% 97.14%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.19% 85.83%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.59% 95.58%

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 11765575
LOTUS LTS0110845
wikiData Q104167931