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2-[17-Butan-2-yl-8-[2-(2-formamidophenyl)-2-oxoethyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

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 8f097f95-8305-4ae7-9994-8f47123641b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 2-[17-butan-2-yl-8-[2-(2-formamidophenyl)-2-oxoethyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H52N8O9/c1-7-20(6)30-35(52)42-26(15-28(36)46)31(48)37-16-29(47)39-25(14-27(45)21-10-8-9-11-22(21)38-17-44)33(50)40-23(12-18(2)3)32(49)41-24(13-19(4)5)34(51)43-30/h8-11,17-20,23-26,30H,7,12-16H2,1-6H3,(H2,36,46)(H,37,48)(H,38,44)(H,39,47)(H,40,50)(H,41,49)(H,42,52)(H,43,51)
InChI Key XENNYMYVTODMIJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52N8O9
Molecular Weight 728.80 g/mol
Exact Mass 728.38572527 g/mol
Topological Polar Surface Area (TPSA) 264.00 Ų
XlogP 1.20
Atomic LogP (AlogP) -0.60
H-Bond Acceptor 9
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[17-Butan-2-yl-8-[2-(2-formamidophenyl)-2-oxoethyl]-11,14-bis(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9086 90.86%
Caco-2 - 0.8719 87.19%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4930 49.30%
OATP2B1 inhibitior + 0.5592 55.92%
OATP1B1 inhibitior + 0.8472 84.72%
OATP1B3 inhibitior + 0.9292 92.92%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9310 93.10%
P-glycoprotein inhibitior + 0.7923 79.23%
P-glycoprotein substrate + 0.8419 84.19%
CYP3A4 substrate + 0.5889 58.89%
CYP2C9 substrate + 0.7895 78.95%
CYP2D6 substrate - 0.8659 86.59%
CYP3A4 inhibition - 0.8682 86.82%
CYP2C9 inhibition - 0.8704 87.04%
CYP2C19 inhibition - 0.8018 80.18%
CYP2D6 inhibition - 0.9493 94.93%
CYP1A2 inhibition - 0.8389 83.89%
CYP2C8 inhibition + 0.5085 50.85%
CYP inhibitory promiscuity - 0.9560 95.60%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.6701 67.01%
Eye corrosion - 0.9854 98.54%
Eye irritation - 0.9232 92.32%
Skin irritation - 0.8069 80.69%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7058 70.58%
Micronuclear + 0.8300 83.00%
Hepatotoxicity - 0.5468 54.68%
skin sensitisation - 0.8688 86.88%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5769 57.69%
Acute Oral Toxicity (c) III 0.6758 67.58%
Estrogen receptor binding + 0.7727 77.27%
Androgen receptor binding + 0.6594 65.94%
Thyroid receptor binding + 0.5948 59.48%
Glucocorticoid receptor binding + 0.6803 68.03%
Aromatase binding + 0.6408 64.08%
PPAR gamma + 0.7757 77.57%
Honey bee toxicity - 0.7865 78.65%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity - 0.5000 50.00%

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 98.86% 83.82%
CHEMBL2581 P07339 Cathepsin D 98.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.52% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.07% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.51% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.66% 89.34%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.28% 93.00%
CHEMBL2535 P11166 Glucose transporter 90.11% 98.75%
CHEMBL4071 P08311 Cathepsin G 89.93% 94.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.38% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.87% 96.47%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.08% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 82.63% 94.73%
CHEMBL2443 P49862 Kallikrein 7 82.28% 94.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.94% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.70% 95.50%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.30% 89.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.05% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.90% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.30% 86.33%

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 163061846
LOTUS LTS0173911
wikiData Q104200900