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[(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (Z)-octadec-9-enoate

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 1f5a7174-6b51-4b13-9a6b-d98abde3ca49
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
IUPAC Name [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (Z)-octadec-9-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H57NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(38)40-27-31(35(2,3)39)30-26-37-32-23-22-28(24-29(30)32)25-33-36(4,5)41-33/h13-14,22-24,26,31,33,37,39H,6-12,15-21,25,27H2,1-5H3/b14-13-/t31-,33+/m1/s1
InChI Key VLEXYJYNPNSQRM-XRXBZNFBSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H57NO4
Molecular Weight 567.80 g/mol
Exact Mass 567.42875930 g/mol
Topological Polar Surface Area (TPSA) 74.90 Ų
XlogP 10.00
Atomic LogP (AlogP) 9.32
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-2-[5-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-1H-indol-3-yl]-3-hydroxy-3-methylbutyl] (Z)-octadec-9-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.7580 75.80%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6124 61.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8014 80.14%
OATP1B3 inhibitior + 0.9201 92.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9841 98.41%
P-glycoprotein inhibitior + 0.7348 73.48%
P-glycoprotein substrate + 0.6685 66.85%
CYP3A4 substrate + 0.6733 67.33%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition + 0.6291 62.91%
CYP2C9 inhibition - 0.5912 59.12%
CYP2C19 inhibition - 0.6251 62.51%
CYP2D6 inhibition - 0.8996 89.96%
CYP1A2 inhibition - 0.5663 56.63%
CYP2C8 inhibition + 0.7180 71.80%
CYP inhibitory promiscuity + 0.7365 73.65%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5872 58.72%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9162 91.62%
Skin irritation - 0.7814 78.14%
Skin corrosion - 0.9384 93.84%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7096 70.96%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.7750 77.50%
skin sensitisation - 0.8326 83.26%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.9598 95.98%
Acute Oral Toxicity (c) III 0.5798 57.98%
Estrogen receptor binding + 0.7184 71.84%
Androgen receptor binding + 0.6883 68.83%
Thyroid receptor binding - 0.5351 53.51%
Glucocorticoid receptor binding + 0.6629 66.29%
Aromatase binding - 0.4864 48.64%
PPAR gamma + 0.5306 53.06%
Honey bee toxicity - 0.7972 79.72%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.8078 80.78%
Fish aquatic toxicity + 0.9932 99.32%

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 99.58% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.20% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.79% 99.17%
CHEMBL2581 P07339 Cathepsin D 98.09% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 96.21% 92.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.61% 92.88%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.98% 89.00%
CHEMBL2996 Q05655 Protein kinase C delta 91.20% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 90.50% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.34% 97.25%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.12% 97.29%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.72% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.02% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.90% 91.19%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.74% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 88.54% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.22% 95.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.16% 96.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.73% 85.94%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.19% 95.56%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.07% 94.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.77% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.58% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 85.41% 97.00%
CHEMBL2535 P11166 Glucose transporter 84.47% 98.75%
CHEMBL2039 P27338 Monoamine oxidase B 84.35% 92.51%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.12% 92.86%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.71% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.65% 93.56%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.50% 83.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.78% 91.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.52% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.25% 93.03%

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.
Hexalobus crispiflorus

Cross-Links

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PubChem 163193607
LOTUS LTS0005801
wikiData Q105288338