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10-[(3-Chloro-4-methoxyphenyl)methyl]-14-hydroxy-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadecane-2,5,9,12-tetrone

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 d5e0d4b9-ed40-4e38-a94c-0fe8a83dc943
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 10-[(3-chloro-4-methoxyphenyl)methyl]-14-hydroxy-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadecane-2,5,9,12-tetrone
SMILES (Canonical) CC1CNC(=O)C(NC(=O)CC(CC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl
SMILES (Isomeric) CC1CNC(=O)C(NC(=O)CC(CC(OC(=O)C(OC1=O)CC(C)C)C(C)C=CC2=CC=CC=C2)O)CC3=CC(=C(C=C3)OC)Cl
InChI InChI=1S/C35H45ClN2O8/c1-21(2)15-31-35(43)45-30(22(3)11-12-24-9-7-6-8-10-24)18-26(39)19-32(40)38-28(33(41)37-20-23(4)34(42)46-31)17-25-13-14-29(44-5)27(36)16-25/h6-14,16,21-23,26,28,30-31,39H,15,17-20H2,1-5H3,(H,37,41)(H,38,40)
InChI Key JFPRSGZLRPUHFQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45ClN2O8
Molecular Weight 657.20 g/mol
Exact Mass 656.2864441 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[(3-Chloro-4-methoxyphenyl)methyl]-14-hydroxy-6-methyl-3-(2-methylpropyl)-16-(4-phenylbut-3-en-2-yl)-1,4-dioxa-8,11-diazacyclohexadecane-2,5,9,12-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8449 84.49%
Caco-2 - 0.8176 81.76%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5230 52.30%
OATP2B1 inhibitior + 0.7198 71.98%
OATP1B1 inhibitior + 0.8229 82.29%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9742 97.42%
P-glycoprotein inhibitior + 0.8980 89.80%
P-glycoprotein substrate + 0.7716 77.16%
CYP3A4 substrate + 0.7170 71.70%
CYP2C9 substrate - 0.8352 83.52%
CYP2D6 substrate - 0.8408 84.08%
CYP3A4 inhibition - 0.6272 62.72%
CYP2C9 inhibition - 0.8584 85.84%
CYP2C19 inhibition - 0.7671 76.71%
CYP2D6 inhibition - 0.8420 84.20%
CYP1A2 inhibition - 0.8774 87.74%
CYP2C8 inhibition + 0.8005 80.05%
CYP inhibitory promiscuity - 0.8229 82.29%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6938 69.38%
Carcinogenicity (trinary) Non-required 0.5061 50.61%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.9470 94.70%
Skin irritation - 0.7714 77.14%
Skin corrosion - 0.9330 93.30%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7916 79.16%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5479 54.79%
skin sensitisation - 0.8551 85.51%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6516 65.16%
Acute Oral Toxicity (c) III 0.6329 63.29%
Estrogen receptor binding + 0.7872 78.72%
Androgen receptor binding + 0.7931 79.31%
Thyroid receptor binding + 0.5887 58.87%
Glucocorticoid receptor binding + 0.7748 77.48%
Aromatase binding - 0.4867 48.67%
PPAR gamma + 0.7776 77.76%
Honey bee toxicity - 0.6424 64.24%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.9622 96.22%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.23% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.82% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.13% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.52% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.38% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 94.13% 95.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 93.14% 89.44%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 93.08% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.02% 95.56%
CHEMBL5957 P21589 5'-nucleotidase 90.59% 97.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.52% 97.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.35% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.86% 97.09%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.59% 85.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.06% 89.67%
CHEMBL1937 Q92769 Histone deacetylase 2 87.05% 94.75%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 86.66% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 86.21% 94.73%
CHEMBL1255126 O15151 Protein Mdm4 85.98% 90.20%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.48% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.46% 92.29%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.22% 95.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.16% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.80% 89.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.56% 99.17%
CHEMBL2535 P11166 Glucose transporter 80.89% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.21% 96.90%

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.
There are no matching plants.

Cross-Links

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PubChem 73208645
LOTUS LTS0041815
wikiData Q105126811