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6-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2-(3-hydroxy-2-methylphenyl)-5a-methyl-1,2,3a,4,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-5-one

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 909e581b-9a8c-4326-901b-ec47b97c2b4f
Taxonomy Benzenoids > Phenols > Cresols > Ortho cresols
IUPAC Name 6-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2-(3-hydroxy-2-methylphenyl)-5a-methyl-1,2,3a,4,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36O6/c1-14-11-22(34-26(31)15(14)2)17(4)28(32)10-9-20-19-12-23(18-7-6-8-21(29)16(18)3)33-24(19)13-25(30)27(20,28)5/h6-8,17,19-20,22-24,29,32H,9-13H2,1-5H3
InChI Key NRUXYXNJOQUZGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O6
Molecular Weight 468.60 g/mol
Exact Mass 468.25118886 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 3.50
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-6-hydroxy-2-(3-hydroxy-2-methylphenyl)-5a-methyl-1,2,3a,4,7,8,8a,8b-octahydrocyclopenta[e][1]benzofuran-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9914 99.14%
Caco-2 - 0.6045 60.45%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8498 84.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8413 84.13%
OATP1B3 inhibitior + 0.8364 83.64%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8321 83.21%
BSEP inhibitior + 0.9575 95.75%
P-glycoprotein inhibitior + 0.7064 70.64%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7246 72.46%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8928 89.28%
CYP3A4 inhibition - 0.7061 70.61%
CYP2C9 inhibition - 0.8116 81.16%
CYP2C19 inhibition - 0.8901 89.01%
CYP2D6 inhibition - 0.9487 94.87%
CYP1A2 inhibition - 0.6323 63.23%
CYP2C8 inhibition + 0.6565 65.65%
CYP inhibitory promiscuity - 0.8738 87.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4279 42.79%
Eye corrosion - 0.9930 99.30%
Eye irritation - 0.9546 95.46%
Skin irritation - 0.5937 59.37%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis - 0.6898 68.98%
Human Ether-a-go-go-Related Gene inhibition + 0.7983 79.83%
Micronuclear - 0.7000 70.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.8338 83.38%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.6829 68.29%
Acute Oral Toxicity (c) I 0.6398 63.98%
Estrogen receptor binding + 0.8932 89.32%
Androgen receptor binding + 0.7420 74.20%
Thyroid receptor binding + 0.6230 62.30%
Glucocorticoid receptor binding + 0.7924 79.24%
Aromatase binding + 0.7371 73.71%
PPAR gamma + 0.6594 65.94%
Honey bee toxicity - 0.7721 77.21%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9974 99.74%

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
CHEMBL220 P22303 Acetylcholinesterase 96.23% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.75% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.23% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.87% 83.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.04% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 93.33% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.19% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.12% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.39% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.80% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.42% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 87.70% 93.99%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.49% 99.15%
CHEMBL2581 P07339 Cathepsin D 87.32% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.68% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.27% 85.14%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.11% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.92% 94.45%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.72% 93.04%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.66% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.77% 90.08%
CHEMBL2996 Q05655 Protein kinase C delta 82.70% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.26% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.21% 97.25%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.06% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.84% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.74% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.24% 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.
Jaborosa magellanica

Cross-Links

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PubChem 73824992
LOTUS LTS0024024
wikiData Q105184814