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(4-hydroxy-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 482c5efe-6f7b-4162-9a22-1399db5416c7
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (4-hydroxy-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/C22H33NO6/c1-11(2)18(23-12(3)24)20(27)29-16-7-8-21(4,5)15-9-14(25)17-13(22(15,16)6)10-28-19(17)26/h11,14-16,18,25H,7-10H2,1-6H3,(H,23,24)
InChI Key NYMWPFSBPAKBJW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H33NO6
Molecular Weight 407.50 g/mol
Exact Mass 407.23078777 g/mol
Topological Polar Surface Area (TPSA) 102.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-hydroxy-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 + 0.9853 98.53%
Caco-2 - 0.5688 56.88%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7344 73.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8802 88.02%
OATP1B3 inhibitior + 0.9453 94.53%
MATE1 inhibitior - 0.8700 87.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.5816 58.16%
P-glycoprotein inhibitior - 0.4478 44.78%
P-glycoprotein substrate - 0.5887 58.87%
CYP3A4 substrate + 0.7094 70.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.7851 78.51%
CYP2C9 inhibition - 0.7838 78.38%
CYP2C19 inhibition - 0.8339 83.39%
CYP2D6 inhibition - 0.9270 92.70%
CYP1A2 inhibition - 0.8104 81.04%
CYP2C8 inhibition - 0.7289 72.89%
CYP inhibitory promiscuity - 0.7104 71.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4345 43.45%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9342 93.42%
Skin irritation - 0.6538 65.38%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3961 39.61%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5020 50.20%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.8495 84.95%
Acute Oral Toxicity (c) III 0.6132 61.32%
Estrogen receptor binding + 0.6492 64.92%
Androgen receptor binding + 0.5591 55.91%
Thyroid receptor binding + 0.6346 63.46%
Glucocorticoid receptor binding + 0.7455 74.55%
Aromatase binding + 0.6633 66.33%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.7830 78.30%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9854 98.54%

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 98.61% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.09% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 95.14% 83.82%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.43% 97.25%
CHEMBL2581 P07339 Cathepsin D 93.12% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 90.78% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.66% 97.09%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.04% 94.66%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.02% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.32% 97.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.90% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.79% 89.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.36% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.15% 93.04%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.00% 95.56%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.84% 82.69%
CHEMBL5028 O14672 ADAM10 86.41% 97.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.10% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.06% 93.03%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.68% 90.08%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.63% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.96% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.79% 93.56%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.62% 91.24%
CHEMBL259 P32245 Melanocortin receptor 4 83.40% 95.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.88% 97.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.23% 96.77%
CHEMBL299 P17252 Protein kinase C alpha 81.16% 98.03%
CHEMBL2996 Q05655 Protein kinase C delta 80.98% 97.79%
CHEMBL4072 P07858 Cathepsin B 80.55% 93.67%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.12% 94.00%

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 163064235
LOTUS LTS0148481
wikiData Q104193132