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N-[6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

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 8f27beea-ea14-44b5-a2c9-8aa1ce19b3d8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H51Br2N7O10/c1-21(2)16-29-40(58)59-23(5)34(48-32(52)15-13-11-9-7-6-8-10-12-14-24-17-25(41)35(53)26(42)18-24)39(57)49-33(22(3)4)38(56)46-28(20-31(44)51)36(54)45-27(19-30(43)50)37(55)47-29/h6-15,17-18,21-23,27-29,33-34,53H,16,19-20H2,1-5H3,(H2,43,50)(H2,44,51)(H,45,54)(H,46,56)(H,47,55)(H,48,52)(H,49,57)
InChI Key LBEJWSOPKUTOEB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H51Br2N7O10
Molecular Weight 949.70 g/mol
Exact Mass 949.20437 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[6,9-bis(2-amino-2-oxoethyl)-16-methyl-3-(2-methylpropyl)-2,5,8,11,14-pentaoxo-12-propan-2-yl-1-oxa-4,7,10,13-tetrazacyclohexadec-15-yl]-11-(3,5-dibromo-4-hydroxyphenyl)undeca-2,4,6,8,10-pentaenamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8638 86.38%
Caco-2 - 0.8634 86.34%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.3529 35.29%
OATP2B1 inhibitior + 0.5691 56.91%
OATP1B1 inhibitior + 0.7936 79.36%
OATP1B3 inhibitior + 0.9287 92.87%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9764 97.64%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.8075 80.75%
CYP3A4 substrate + 0.6476 64.76%
CYP2C9 substrate - 0.6256 62.56%
CYP2D6 substrate - 0.8714 87.14%
CYP3A4 inhibition - 0.6125 61.25%
CYP2C9 inhibition - 0.8334 83.34%
CYP2C19 inhibition - 0.7899 78.99%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition - 0.8394 83.94%
CYP2C8 inhibition + 0.6146 61.46%
CYP inhibitory promiscuity - 0.8572 85.72%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.7434 74.34%
Carcinogenicity (trinary) Non-required 0.4702 47.02%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9063 90.63%
Skin irritation - 0.8010 80.10%
Skin corrosion - 0.9390 93.90%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3965 39.65%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8325 83.25%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9186 91.86%
Acute Oral Toxicity (c) III 0.6222 62.22%
Estrogen receptor binding + 0.7899 78.99%
Androgen receptor binding + 0.7740 77.40%
Thyroid receptor binding + 0.6075 60.75%
Glucocorticoid receptor binding + 0.6649 66.49%
Aromatase binding + 0.5700 57.00%
PPAR gamma + 0.7591 75.91%
Honey bee toxicity - 0.7838 78.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9036 90.36%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.72% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.93% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 95.56% 89.34%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.66% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.08% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.52% 83.10%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.36% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.86% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.52% 96.47%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 88.60% 80.00%
CHEMBL4072 P07858 Cathepsin B 88.00% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 87.65% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.32% 96.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.24% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 86.49% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.98% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.49% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.69% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 82.45% 94.80%
CHEMBL1949 P62937 Cyclophilin A 81.60% 98.57%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.13% 89.50%
CHEMBL1937 Q92769 Histone deacetylase 2 81.00% 94.75%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.42% 97.23%

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 162816578
LOTUS LTS0035006
wikiData Q104170784