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[2-oxo-4-(1,3,3-trimethylcyclohexyl)-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

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 8a9ab864-ca5b-4f69-9081-68332c973ffb
Taxonomy Organoheterocyclic compounds > Lactones
IUPAC Name [2-oxo-4-(1,3,3-trimethylcyclohexyl)-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate
SMILES (Canonical) CC(C)CC(=O)OCC1CCC(=C2C1C3C(C2)C(=O)O3)C4(CCCC(C4)(C)C)C
SMILES (Isomeric) CC(C)CC(=O)OCC1CCC(=C2C1C3C(C2)C(=O)O3)C4(CCCC(C4)(C)C)C
InChI InChI=1S/C25H38O4/c1-15(2)11-20(26)28-13-16-7-8-19(25(5)10-6-9-24(3,4)14-25)17-12-18-22(21(16)17)29-23(18)27/h15-16,18,21-22H,6-14H2,1-5H3
InChI Key FXZDZTGFFKXNJM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C25H38O4
Molecular Weight 402.60 g/mol
Exact Mass 402.27700969 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 5.50
Atomic LogP (AlogP) 5.45
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-oxo-4-(1,3,3-trimethylcyclohexyl)-3,5,6,7,7a,7b-hexahydro-2aH-indeno[1,2-b]oxet-7-yl]methyl 3-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9928 99.28%
Caco-2 + 0.6498 64.98%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7797 77.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8367 83.67%
OATP1B3 inhibitior + 0.8898 88.98%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6877 68.77%
P-glycoprotein inhibitior + 0.6247 62.47%
P-glycoprotein substrate - 0.5258 52.58%
CYP3A4 substrate + 0.6572 65.72%
CYP2C9 substrate - 0.8156 81.56%
CYP2D6 substrate - 0.8662 86.62%
CYP3A4 inhibition - 0.9097 90.97%
CYP2C9 inhibition - 0.5951 59.51%
CYP2C19 inhibition - 0.7539 75.39%
CYP2D6 inhibition - 0.9287 92.87%
CYP1A2 inhibition - 0.7851 78.51%
CYP2C8 inhibition - 0.7134 71.34%
CYP inhibitory promiscuity - 0.7662 76.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9824 98.24%
Eye irritation - 0.8547 85.47%
Skin irritation - 0.6672 66.72%
Skin corrosion - 0.9445 94.45%
Ames mutagenesis - 0.6265 62.65%
Human Ether-a-go-go-Related Gene inhibition - 0.3731 37.31%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.5586 55.86%
skin sensitisation - 0.8203 82.03%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5735 57.35%
Acute Oral Toxicity (c) III 0.5696 56.96%
Estrogen receptor binding + 0.7367 73.67%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding + 0.5936 59.36%
Glucocorticoid receptor binding + 0.7622 76.22%
Aromatase binding - 0.5062 50.62%
PPAR gamma - 0.5185 51.85%
Honey bee toxicity - 0.8629 86.29%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9963 99.63%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.06% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.62% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.72% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.54% 96.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.98% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.31% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 91.99% 89.63%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.28% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.11% 90.08%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 86.63% 92.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.42% 99.23%
CHEMBL299 P17252 Protein kinase C alpha 86.26% 98.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.61% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.88% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 84.09% 92.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.98% 93.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.95% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 83.57% 90.17%
CHEMBL213 P08588 Beta-1 adrenergic receptor 83.46% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 82.45% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 81.53% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.19% 90.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.17% 92.62%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.12% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.10% 91.07%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.73% 93.04%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.63% 100.00%

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 13819274
LOTUS LTS0248679
wikiData Q105004377