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(9-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-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 e3f05abc-ac3d-47f5-b5a0-abed19fad030
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (9-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl) 2-acetamido-3-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H33NO6/c1-11(2)18(23-12(3)24)20(27)29-14-9-15-21(4,5)8-7-16(25)22(15,6)13-10-28-19(26)17(13)14/h11,14-16,18,25H,7-10H2,1-6H3,(H,23,24)
InChI Key HBMYEJCMSBLMPA-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 (9-hydroxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-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 + 0.9897 98.97%
Caco-2 - 0.5279 52.79%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7842 78.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8945 89.45%
OATP1B3 inhibitior + 0.9337 93.37%
MATE1 inhibitior - 0.8700 87.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5920 59.20%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5856 58.56%
CYP3A4 substrate + 0.7059 70.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8934 89.34%
CYP3A4 inhibition - 0.7995 79.95%
CYP2C9 inhibition - 0.7565 75.65%
CYP2C19 inhibition - 0.8347 83.47%
CYP2D6 inhibition - 0.9378 93.78%
CYP1A2 inhibition - 0.8388 83.88%
CYP2C8 inhibition - 0.8010 80.10%
CYP inhibitory promiscuity - 0.7090 70.90%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4729 47.29%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9212 92.12%
Skin irritation - 0.6767 67.67%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5426 54.26%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5803 58.03%
skin sensitisation - 0.8602 86.02%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.8845 88.45%
Acute Oral Toxicity (c) III 0.5787 57.87%
Estrogen receptor binding + 0.5418 54.18%
Androgen receptor binding + 0.5822 58.22%
Thyroid receptor binding - 0.4936 49.36%
Glucocorticoid receptor binding + 0.6780 67.80%
Aromatase binding + 0.6294 62.94%
PPAR gamma + 0.7251 72.51%
Honey bee toxicity - 0.6716 67.16%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9874 98.74%

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 98.72% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.36% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.26% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.14% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.08% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.28% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 91.23% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.88% 94.66%
CHEMBL4040 P28482 MAP kinase ERK2 88.01% 83.82%
CHEMBL5028 O14672 ADAM10 87.55% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.28% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.94% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.90% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 86.38% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.11% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.27% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.21% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.82% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.71% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.37% 89.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.76% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.77% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.23% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.84% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 81.64% 94.00%
CHEMBL259 P32245 Melanocortin receptor 4 81.64% 95.38%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.44% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 80.24% 98.03%

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 162931037
LOTUS LTS0274287
wikiData Q104167683