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(13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione

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 3e4ba800-4648-48ad-8d57-0ae863a66992
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2CC(=CC=C2OC)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)N4CN(C(C4=O)C)C
SMILES (Isomeric) CCC(C)C1C(=O)N/C=C\C2CC(=CC=C2OC)OC3CCN(C3C(=O)N1)C(=O)C(C(C)C)N4CN(C(C4=O)C)C
InChI InChI=1S/C30H45N5O6/c1-8-18(4)24-27(36)31-13-11-20-15-21(9-10-22(20)40-7)41-23-12-14-34(26(23)28(37)32-24)30(39)25(17(2)3)35-16-33(6)19(5)29(35)38/h9-11,13,17-20,23-26H,8,12,14-16H2,1-7H3,(H,31,36)(H,32,37)/b13-11-
InChI Key UXKBFRKXLIYCTE-QBFSEMIESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H45N5O6
Molecular Weight 571.70 g/mol
Exact Mass 571.33698417 g/mol
Topological Polar Surface Area (TPSA) 121.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 1.73
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (13Z)-10-butan-2-yl-6-[2-(3,4-dimethyl-5-oxoimidazolidin-1-yl)-3-methylbutanoyl]-16-methoxy-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(18),13,16-triene-8,11-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9435 94.35%
Caco-2 - 0.7229 72.29%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5330 53.30%
OATP2B1 inhibitior - 0.5723 57.23%
OATP1B1 inhibitior + 0.8499 84.99%
OATP1B3 inhibitior + 0.9159 91.59%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9157 91.57%
P-glycoprotein inhibitior + 0.8188 81.88%
P-glycoprotein substrate + 0.8210 82.10%
CYP3A4 substrate + 0.6879 68.79%
CYP2C9 substrate - 0.7934 79.34%
CYP2D6 substrate - 0.8564 85.64%
CYP3A4 inhibition - 0.5079 50.79%
CYP2C9 inhibition - 0.8337 83.37%
CYP2C19 inhibition - 0.7981 79.81%
CYP2D6 inhibition - 0.9126 91.26%
CYP1A2 inhibition - 0.7842 78.42%
CYP2C8 inhibition + 0.4746 47.46%
CYP inhibitory promiscuity - 0.9014 90.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5142 51.42%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.9501 95.01%
Skin irritation - 0.7651 76.51%
Skin corrosion - 0.9098 90.98%
Ames mutagenesis - 0.6437 64.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6718 67.18%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.7827 78.27%
skin sensitisation - 0.8606 86.06%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.6209 62.09%
Acute Oral Toxicity (c) III 0.6274 62.74%
Estrogen receptor binding + 0.7792 77.92%
Androgen receptor binding + 0.6825 68.25%
Thyroid receptor binding + 0.6087 60.87%
Glucocorticoid receptor binding + 0.7790 77.90%
Aromatase binding + 0.5922 59.22%
PPAR gamma + 0.7802 78.02%
Honey bee toxicity - 0.7083 70.83%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.7829 78.29%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.35% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.33% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.22% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.95% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.73% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.93% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.73% 95.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.11% 100.00%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.56% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.48% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.42% 89.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.35% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.95% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.08% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.89% 96.47%
CHEMBL4208 P20618 Proteasome component C5 84.39% 90.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.34% 91.24%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.32% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.05% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.81% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.72% 95.71%
CHEMBL299 P17252 Protein kinase C alpha 81.92% 98.03%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.89% 96.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.81% 82.38%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.34% 94.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.88% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.74% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ziziphus jujuba

Cross-Links

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PubChem 101419713
LOTUS LTS0081404
wikiData Q105280862