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[16-(3-Hydroxyoctanoyloxy)-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] 3-hydroxyoctanoate

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 4b084532-1c0b-4e6c-92aa-d609f3bbc183
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
IUPAC Name [16-(3-hydroxyoctanoyloxy)-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] 3-hydroxyoctanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H50N2O10S2/c1-5-7-9-11-25(39)17-29(41)47-27-13-15-45-21-23-19-35(49-3)34(44)38-32-24(20-36(38,50-4)33(43)37(35)31(23)27)22-46-16-14-28(32)48-30(42)18-26(40)12-10-8-6-2/h13-16,21-22,25-28,31-32,39-40H,5-12,17-20H2,1-4H3
InChI Key ZTPYZCKBNVVRJH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H50N2O10S2
Molecular Weight 734.90 g/mol
Exact Mass 734.29068814 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 4.66
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [16-(3-Hydroxyoctanoyloxy)-1,12-bis(methylsulfanyl)-2,13-dioxo-8,19-dioxa-3,14-diazapentacyclo[12.8.0.03,12.04,10.015,21]docosa-6,9,17,20-tetraen-5-yl] 3-hydroxyoctanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7569 75.69%
Caco-2 - 0.8374 83.74%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4969 49.69%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9930 99.30%
P-glycoprotein inhibitior + 0.7827 78.27%
P-glycoprotein substrate + 0.6501 65.01%
CYP3A4 substrate + 0.6539 65.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8463 84.63%
CYP3A4 inhibition - 0.8237 82.37%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.7542 75.42%
CYP2D6 inhibition - 0.8890 88.90%
CYP1A2 inhibition - 0.7558 75.58%
CYP2C8 inhibition - 0.6493 64.93%
CYP inhibitory promiscuity - 0.7341 73.41%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4944 49.44%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9146 91.46%
Skin irritation - 0.7443 74.43%
Skin corrosion - 0.9117 91.17%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3863 38.63%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5928 59.28%
skin sensitisation - 0.8452 84.52%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.6583 65.83%
Acute Oral Toxicity (c) III 0.5531 55.31%
Estrogen receptor binding + 0.8595 85.95%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.5474 54.74%
Glucocorticoid receptor binding + 0.7017 70.17%
Aromatase binding + 0.5667 56.67%
PPAR gamma + 0.6898 68.98%
Honey bee toxicity - 0.8512 85.12%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5375 53.75%
Fish aquatic toxicity + 0.9559 95.59%

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
CHEMBL2581 P07339 Cathepsin D 99.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.11% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.30% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.41% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 90.30% 83.82%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.13% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 88.40% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.67% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.28% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.62% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.51% 95.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.75% 97.29%
CHEMBL299 P17252 Protein kinase C alpha 83.54% 98.03%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.80% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.42% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.22% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.74% 93.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.61% 99.23%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.54% 91.81%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.33% 98.33%
CHEMBL5255 O00206 Toll-like receptor 4 80.67% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.14% 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 163066109
LOTUS LTS0003060
wikiData Q105383092