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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]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

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 0ae95399-cc19-4f00-8503-f0c7ef2f9dcd
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]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H51N7O10/c1-21(2)18-28-38(54)55-23(5)33(44-31(49)13-11-9-7-6-8-10-12-24-14-16-25(46)17-15-24)37(53)45-32(22(3)4)36(52)42-27(20-30(40)48)34(50)41-26(19-29(39)47)35(51)43-28/h6-17,21-23,26-28,32-33,46H,18-20H2,1-5H3,(H2,39,47)(H2,40,48)(H,41,50)(H,42,52)(H,43,51)(H,44,49)(H,45,53)
InChI Key OWKXPRGJANXGFA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H51N7O10
Molecular Weight 765.90 g/mol
Exact Mass 765.36974085 g/mol
Topological Polar Surface Area (TPSA) 278.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 10
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 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]-9-(4-hydroxyphenyl)nona-2,4,6,8-tetraenamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7829 78.29%
Caco-2 - 0.8733 87.33%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3547 35.47%
OATP2B1 inhibitior + 0.5726 57.26%
OATP1B1 inhibitior + 0.8098 80.98%
OATP1B3 inhibitior + 0.9283 92.83%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9750 97.50%
P-glycoprotein inhibitior + 0.7614 76.14%
P-glycoprotein substrate + 0.8185 81.85%
CYP3A4 substrate + 0.6474 64.74%
CYP2C9 substrate - 0.6282 62.82%
CYP2D6 substrate - 0.8750 87.50%
CYP3A4 inhibition - 0.6355 63.55%
CYP2C9 inhibition - 0.9111 91.11%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9423 94.23%
CYP1A2 inhibition - 0.9250 92.50%
CYP2C8 inhibition + 0.6488 64.88%
CYP inhibitory promiscuity - 0.9630 96.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8011 80.11%
Carcinogenicity (trinary) Non-required 0.6032 60.32%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.8095 80.95%
Skin corrosion - 0.9454 94.54%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4227 42.27%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7202 72.02%
Acute Oral Toxicity (c) III 0.6183 61.83%
Estrogen receptor binding + 0.7886 78.86%
Androgen receptor binding + 0.7747 77.47%
Thyroid receptor binding + 0.6464 64.64%
Glucocorticoid receptor binding + 0.7171 71.71%
Aromatase binding + 0.5420 54.20%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7947 79.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.6812 68.12%

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 96.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.90% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.91% 95.56%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.38% 83.10%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.03% 96.47%
CHEMBL4040 P28482 MAP kinase ERK2 89.32% 83.82%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.98% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.76% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.43% 99.17%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.45% 90.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.04% 90.71%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 85.44% 85.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.19% 95.00%
CHEMBL3401 O75469 Pregnane X receptor 85.12% 94.73%
CHEMBL1949 P62937 Cyclophilin A 84.62% 98.57%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.26% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.62% 94.45%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.61% 94.80%
CHEMBL2514 O95665 Neurotensin receptor 2 80.87% 100.00%

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 162816592
LOTUS LTS0147320
wikiData Q104193868