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[1-[3-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate

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 68efcb96-911b-4b44-8898-8cdad06c016b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name [1-[3-[2-(1-hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
SMILES (Canonical) CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3
SMILES (Isomeric) CC(=O)OC(C=C1CCOC1=O)C2C(=C)CCC(C2(C)C)CCC3CCC4(C5(CCC(O4)(C(O5)(C)C)O)C)OC3
InChI InChI=1S/C32H48O8/c1-20-8-10-24(28(3,4)26(20)25(38-21(2)33)18-23-13-17-36-27(23)34)11-9-22-12-14-32(37-19-22)30(7)15-16-31(35,40-32)29(5,6)39-30/h18,22,24-26,35H,1,8-17,19H2,2-7H3
InChI Key MMWUUCAFIJFPSU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H48O8
Molecular Weight 560.70 g/mol
Exact Mass 560.33491849 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.37
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[3-[2-(1-Hydroxy-4,6,6-trimethylspiro[2,5-dioxabicyclo[2.2.2]octane-3,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9261 92.61%
Caco-2 - 0.7650 76.50%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8553 85.53%
OATP2B1 inhibitior - 0.5671 56.71%
OATP1B1 inhibitior + 0.8402 84.02%
OATP1B3 inhibitior + 0.8040 80.40%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.8287 82.87%
P-glycoprotein inhibitior + 0.7525 75.25%
P-glycoprotein substrate - 0.5059 50.59%
CYP3A4 substrate + 0.7079 70.79%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8911 89.11%
CYP3A4 inhibition - 0.7049 70.49%
CYP2C9 inhibition - 0.7277 72.77%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8968 89.68%
CYP2C8 inhibition + 0.7046 70.46%
CYP inhibitory promiscuity - 0.9523 95.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5779 57.79%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9207 92.07%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9333 93.33%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4194 41.94%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6577 65.77%
skin sensitisation - 0.8687 86.87%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.5662 56.62%
Acute Oral Toxicity (c) I 0.5053 50.53%
Estrogen receptor binding + 0.6651 66.51%
Androgen receptor binding + 0.6837 68.37%
Thyroid receptor binding + 0.5665 56.65%
Glucocorticoid receptor binding + 0.7488 74.88%
Aromatase binding + 0.6877 68.77%
PPAR gamma + 0.5920 59.20%
Honey bee toxicity - 0.7374 73.74%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9898 98.98%

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 98.69% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.92% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.63% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.79% 95.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 88.24% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.90% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 86.88% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.66% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.33% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.71% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.16% 89.00%
CHEMBL1937 Q92769 Histone deacetylase 2 83.70% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.33% 97.25%
CHEMBL5028 O14672 ADAM10 83.09% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.98% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.12% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.74% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.00% 97.14%

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 163049629
LOTUS LTS0093078
wikiData Q104171861