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(4-methoxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-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 73074213-db0e-4e01-b77d-7889754cb8af
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (4-methoxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H35NO6/c1-12(2)19(24-13(3)25)21(27)30-17-8-9-22(4,5)16-10-15(28-7)18-14(23(16,17)6)11-29-20(18)26/h12,15-17,19H,8-11H2,1-7H3,(H,24,25)
InChI Key LXAPSVSKXGPKKY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35NO6
Molecular Weight 421.50 g/mol
Exact Mass 421.24643784 g/mol
Topological Polar Surface Area (TPSA) 90.90 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-methoxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-9-yl) 2-acetamido-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 + 0.9920 99.20%
Caco-2 - 0.5273 52.73%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6773 67.73%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8743 87.43%
OATP1B3 inhibitior + 0.9532 95.32%
MATE1 inhibitior - 0.7272 72.72%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.6736 67.36%
P-glycoprotein inhibitior + 0.6344 63.44%
P-glycoprotein substrate - 0.5566 55.66%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9007 90.07%
CYP3A4 inhibition - 0.7562 75.62%
CYP2C9 inhibition - 0.7144 71.44%
CYP2C19 inhibition - 0.7770 77.70%
CYP2D6 inhibition - 0.9383 93.83%
CYP1A2 inhibition - 0.7387 73.87%
CYP2C8 inhibition - 0.6879 68.79%
CYP inhibitory promiscuity - 0.6790 67.90%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5266 52.66%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9354 93.54%
Skin irritation - 0.7339 73.39%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4535 45.35%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.5105 51.05%
skin sensitisation - 0.8433 84.33%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.9083 90.83%
Acute Oral Toxicity (c) III 0.6146 61.46%
Estrogen receptor binding + 0.7082 70.82%
Androgen receptor binding + 0.5909 59.09%
Thyroid receptor binding + 0.6525 65.25%
Glucocorticoid receptor binding + 0.7645 76.45%
Aromatase binding + 0.6541 65.41%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.7734 77.34%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9841 98.41%

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 98.71% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.62% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 98.60% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.21% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 91.22% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.52% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.31% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.08% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.02% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.00% 89.50%
CHEMBL4588 P22894 Matrix metalloproteinase 8 88.86% 94.66%
CHEMBL5028 O14672 ADAM10 86.79% 97.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.62% 82.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.46% 95.56%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.59% 93.04%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.62% 91.07%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.19% 92.62%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.07% 91.24%
CHEMBL259 P32245 Melanocortin receptor 4 82.29% 95.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.87% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.72% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.20% 89.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.07% 94.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.03% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 80.23% 97.79%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.14% 95.50%

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 162882150
LOTUS LTS0208590
wikiData Q104171410