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(1R,7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-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 2a2580d4-0583-4a54-a0a8-c092a3a3fd42
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (1R,7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H40Cl2N4O7S2/c1-14(2)19-22-33-16(13-42-22)24(37)40-17(9-8-10-28(7,29)30)26(3,4)25(38)41-20(27(5,6)39)23-32-15(12-43-23)21(36)31-11-18(35)34-19/h13-15,17,19-20,39H,8-12H2,1-7H3,(H,31,36)(H,34,35)/t15-,17-,19-,20+/m0/s1
InChI Key XZRCVAJXDSWDNB-LWCVALJOSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C28H40Cl2N4O7S2
Molecular Weight 679.70 g/mol
Exact Mass 678.1715474 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 4.20
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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CHEMBL508049

2D Structure

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2D Structure of (1R,7S,14S,18S)-14-(4,4-dichloropentyl)-18-(2-hydroxypropan-2-yl)-15,15-dimethyl-7-propan-2-yl-13,17-dioxa-9,20-dithia-3,6,22,23-tetrazatricyclo[17.2.1.18,11]tricosa-8(23),10,19(22)-triene-2,5,12,16-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8049 80.49%
Caco-2 - 0.8332 83.32%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.3937 39.37%
OATP2B1 inhibitior - 0.7125 71.25%
OATP1B1 inhibitior + 0.8353 83.53%
OATP1B3 inhibitior + 0.9332 93.32%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9136 91.36%
P-glycoprotein inhibitior + 0.7707 77.07%
P-glycoprotein substrate + 0.7676 76.76%
CYP3A4 substrate + 0.7070 70.70%
CYP2C9 substrate - 0.7897 78.97%
CYP2D6 substrate - 0.8748 87.48%
CYP3A4 inhibition - 0.8549 85.49%
CYP2C9 inhibition - 0.7872 78.72%
CYP2C19 inhibition - 0.6829 68.29%
CYP2D6 inhibition - 0.8726 87.26%
CYP1A2 inhibition - 0.7742 77.42%
CYP2C8 inhibition + 0.7296 72.96%
CYP inhibitory promiscuity - 0.9077 90.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.5251 52.51%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9287 92.87%
Skin irritation - 0.7521 75.21%
Skin corrosion - 0.9072 90.72%
Ames mutagenesis - 0.5254 52.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5734 57.34%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8038 80.38%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.7755 77.55%
Acute Oral Toxicity (c) III 0.5832 58.32%
Estrogen receptor binding + 0.7373 73.73%
Androgen receptor binding + 0.6503 65.03%
Thyroid receptor binding + 0.6171 61.71%
Glucocorticoid receptor binding + 0.7251 72.51%
Aromatase binding + 0.7411 74.11%
PPAR gamma + 0.6500 65.00%
Honey bee toxicity - 0.7509 75.09%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7580 75.80%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.64% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.33% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.10% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.97% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.41% 97.79%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 94.10% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.62% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 93.22% 94.73%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 92.93% 95.71%
CHEMBL3384 Q16512 Protein kinase N1 92.51% 80.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.25% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.88% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.21% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.00% 93.03%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.78% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.77% 97.09%
CHEMBL3524 P56524 Histone deacetylase 4 88.41% 92.97%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 87.61% 96.90%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.53% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.06% 97.53%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.84% 85.11%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.97% 82.86%
CHEMBL3891 P07384 Calpain 1 81.96% 93.04%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 81.95% 85.94%
CHEMBL299 P17252 Protein kinase C alpha 81.94% 98.03%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.85% 98.05%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.50% 96.39%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.61% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.11% 95.56%

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 44558912
LOTUS LTS0264991
wikiData Q105345108