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Ethyl 2-hydroxy-3-[[6,7,11-trimethyl-4-(2-methylpropyl)-2,16-dioxo-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-dien-14-yl]sulfinyl]propanoate

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 a90b6775-0c76-4e2f-9486-fae54ba0bf0d
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name ethyl 2-hydroxy-3-[[6,7,11-trimethyl-4-(2-methylpropyl)-2,16-dioxo-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-dien-14-yl]sulfinyl]propanoate
SMILES (Canonical) CCOC(=O)C(CS(=O)C1CC=C(CC2C=C(C(C3C2(C(=O)C1)C(=O)NC3CC(C)C)C)C)C)O
SMILES (Isomeric) CCOC(=O)C(CS(=O)C1CC=C(CC2C=C(C(C3C2(C(=O)C1)C(=O)NC3CC(C)C)C)C)C)O
InChI InChI=1S/C27H41NO6S/c1-7-34-25(31)22(29)14-35(33)20-9-8-16(4)11-19-12-17(5)18(6)24-21(10-15(2)3)28-26(32)27(19,24)23(30)13-20/h8,12,15,18-22,24,29H,7,9-11,13-14H2,1-6H3,(H,28,32)
InChI Key CRAYRUMRHRZANN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H41NO6S
Molecular Weight 507.70 g/mol
Exact Mass 507.26545920 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 3.09
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Ethyl 2-hydroxy-3-[[6,7,11-trimethyl-4-(2-methylpropyl)-2,16-dioxo-3-azatricyclo[7.7.0.01,5]hexadeca-7,11-dien-14-yl]sulfinyl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9568 95.68%
Caco-2 - 0.7185 71.85%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.3483 34.83%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8757 87.57%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.7644 76.44%
P-glycoprotein inhibitior + 0.6469 64.69%
P-glycoprotein substrate + 0.6546 65.46%
CYP3A4 substrate + 0.6649 66.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8428 84.28%
CYP3A4 inhibition - 0.6800 68.00%
CYP2C9 inhibition - 0.7083 70.83%
CYP2C19 inhibition - 0.6877 68.77%
CYP2D6 inhibition - 0.8801 88.01%
CYP1A2 inhibition - 0.7509 75.09%
CYP2C8 inhibition + 0.4651 46.51%
CYP inhibitory promiscuity - 0.6540 65.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.5427 54.27%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9670 96.70%
Skin irritation - 0.7441 74.41%
Skin corrosion - 0.9140 91.40%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6639 66.39%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6363 63.63%
skin sensitisation - 0.8300 83.00%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.5322 53.22%
Acute Oral Toxicity (c) III 0.5556 55.56%
Estrogen receptor binding + 0.6625 66.25%
Androgen receptor binding + 0.6709 67.09%
Thyroid receptor binding - 0.5253 52.53%
Glucocorticoid receptor binding + 0.7031 70.31%
Aromatase binding + 0.5504 55.04%
PPAR gamma - 0.5075 50.75%
Honey bee toxicity - 0.7405 74.05%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.9886 98.86%

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 98.09% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.97% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.90% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.77% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.04% 96.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.30% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.24% 85.14%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.89% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.13% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.59% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.51% 93.03%
CHEMBL213 P08588 Beta-1 adrenergic receptor 87.11% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.09% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 85.82% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.77% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 84.65% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.60% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.87% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.70% 90.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.67% 86.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.39% 91.19%

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 163065416
LOTUS LTS0143201
wikiData Q103817964