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[5-(3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate

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 393cfa13-5930-4c83-a4ce-e77605b59689
Taxonomy Organoheterocyclic compounds > Furofurans
IUPAC Name [5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate
SMILES (Canonical) CC(C)C(=O)OC1C23C(CCC(C2CC(O1)CC34CO4)(C)C5CC6C=COC6O5)OC(=O)C
SMILES (Isomeric) CC(C)C(=O)OC1C23C(CCC(C2CC(O1)CC34CO4)(C)C5CC6C=COC6O5)OC(=O)C
InChI InChI=1S/C25H34O8/c1-13(2)20(27)33-22-25-17(10-16(31-22)11-24(25)12-29-24)23(4,7-5-18(25)30-14(3)26)19-9-15-6-8-28-21(15)32-19/h6,8,13,15-19,21-22H,5,7,9-12H2,1-4H3
InChI Key HNFMVHQHZRGPDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O8
Molecular Weight 462.50 g/mol
Exact Mass 462.22536804 g/mol
Topological Polar Surface Area (TPSA) 92.80 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(3a,4,5,6a-Tetrahydrofuro[2,3-b]furan-5-yl)-2-acetyloxy-5-methylspiro[9-oxatricyclo[6.2.2.01,6]dodecane-11,2'-oxirane]-10-yl] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.7153 71.53%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.8331 83.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8648 86.48%
OATP1B3 inhibitior + 0.8431 84.31%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.5919 59.19%
P-glycoprotein substrate - 0.5535 55.35%
CYP3A4 substrate + 0.7158 71.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.7509 75.09%
CYP2C9 inhibition - 0.7258 72.58%
CYP2C19 inhibition - 0.7885 78.85%
CYP2D6 inhibition - 0.9127 91.27%
CYP1A2 inhibition - 0.8787 87.87%
CYP2C8 inhibition + 0.5864 58.64%
CYP inhibitory promiscuity - 0.8624 86.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6102 61.02%
Eye corrosion - 0.9797 97.97%
Eye irritation - 0.9025 90.25%
Skin irritation - 0.7362 73.62%
Skin corrosion - 0.9160 91.60%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4892 48.92%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.6216 62.16%
skin sensitisation - 0.8233 82.33%
Respiratory toxicity - 0.5111 51.11%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.7474 74.74%
Acute Oral Toxicity (c) III 0.4368 43.68%
Estrogen receptor binding + 0.8877 88.77%
Androgen receptor binding + 0.6828 68.28%
Thyroid receptor binding + 0.5728 57.28%
Glucocorticoid receptor binding + 0.7196 71.96%
Aromatase binding + 0.6547 65.47%
PPAR gamma + 0.8124 81.24%
Honey bee toxicity - 0.6678 66.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9875 98.75%

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 98.78% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.73% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.47% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.85% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.54% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.39% 82.69%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.26% 96.47%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.77% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.67% 95.89%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.38% 97.47%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 87.21% 89.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.04% 91.07%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.80% 96.38%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.26% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.11% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.85% 96.21%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.82% 98.75%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 83.56% 92.78%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.25% 100.00%
CHEMBL5028 O14672 ADAM10 81.99% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.18% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.90% 89.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.88% 94.33%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.72% 93.04%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.38% 99.23%

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 162982700
LOTUS LTS0163841
wikiData Q105030842