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Methyl 2-[6-(4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl)-6-methyldioxan-3-yl]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 45cafed2-6569-4903-8cce-808874201294
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name methyl 2-[6-(4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl)-6-methyldioxan-3-yl]propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O5/c1-15-8-9-18-17(12-15)14-25(6)20(23(18,3)4)13-21(28-25)24(5)11-10-19(29-30-24)16(2)22(26)27-7/h12,16-21H,8-11,13-14H2,1-7H3
InChI Key PNOATZDSQDNWLZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O5
Molecular Weight 420.60 g/mol
Exact Mass 420.28757437 g/mol
Topological Polar Surface Area (TPSA) 54.00 Ų
XlogP 4.90
Atomic LogP (AlogP) 5.23
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-[6-(4,4,7,9a-tetramethyl-2,3,3a,4a,5,6,8a,9-octahydrobenzo[f][1]benzofuran-2-yl)-6-methyldioxan-3-yl]propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9873 98.73%
Caco-2 - 0.5274 52.74%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5765 57.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8960 89.60%
OATP1B3 inhibitior + 0.8965 89.65%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7471 74.71%
P-glycoprotein inhibitior + 0.6719 67.19%
P-glycoprotein substrate - 0.6184 61.84%
CYP3A4 substrate + 0.7278 72.78%
CYP2C9 substrate - 0.8005 80.05%
CYP2D6 substrate - 0.8557 85.57%
CYP3A4 inhibition - 0.6605 66.05%
CYP2C9 inhibition - 0.7248 72.48%
CYP2C19 inhibition - 0.7016 70.16%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.7098 70.98%
CYP2C8 inhibition + 0.5944 59.44%
CYP inhibitory promiscuity - 0.6448 64.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5707 57.07%
Eye corrosion - 0.9791 97.91%
Eye irritation - 0.9116 91.16%
Skin irritation - 0.7436 74.36%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5076 50.76%
Micronuclear - 0.7400 74.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.7866 78.66%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6111 61.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.5870 58.70%
Acute Oral Toxicity (c) III 0.3721 37.21%
Estrogen receptor binding + 0.8563 85.63%
Androgen receptor binding + 0.6827 68.27%
Thyroid receptor binding + 0.7161 71.61%
Glucocorticoid receptor binding + 0.7919 79.19%
Aromatase binding + 0.7645 76.45%
PPAR gamma + 0.7157 71.57%
Honey bee toxicity - 0.7352 73.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9806 98.06%

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 98.05% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 97.51% 89.63%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.43% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.32% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.80% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.46% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.40% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.99% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.86% 95.56%
CHEMBL5028 O14672 ADAM10 85.79% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.19% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.36% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.12% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.69% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.45% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.44% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.26% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.95% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.74% 99.23%
CHEMBL2996 Q05655 Protein kinase C delta 81.49% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.25% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.10% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.94% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.27% 89.00%

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 3427019
LOTUS LTS0204674
wikiData Q105212074