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methyl 2-[4-[acetyloxy-[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

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 cd6d0c94-0b37-4cb1-8d76-80840b23d531
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name methyl 2-[4-[acetyloxy-[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate
SMILES (Canonical) CC1C(C(C=C(C1=O)C(C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC
SMILES (Isomeric) CC1C(C(C=C(C1=O)C(C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O)OC(=O)C)(C)C)CC(=O)OC
InChI InChI=1S/C29H34O10/c1-15-19(11-22(32)36-6)27(3,4)13-18(24(15)34)26(38-16(2)30)29(35)20-12-23(33)39-25(17-8-10-37-14-17)28(20,5)9-7-21(29)31/h8,10,12-15,19,25-26,35H,7,9,11H2,1-6H3
InChI Key OZYCYLSFCHKMLB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H34O10
Molecular Weight 542.60 g/mol
Exact Mass 542.21519728 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 3.19
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[4-[acetyloxy-[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]methyl]-2,2,6-trimethyl-5-oxocyclohex-3-en-1-yl]acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9865 98.65%
Caco-2 - 0.7357 73.57%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.8299 82.99%
OATP2B1 inhibitior - 0.7171 71.71%
OATP1B1 inhibitior - 0.3867 38.67%
OATP1B3 inhibitior - 0.6216 62.16%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9032 90.32%
P-glycoprotein inhibitior + 0.8437 84.37%
P-glycoprotein substrate + 0.6320 63.20%
CYP3A4 substrate + 0.7008 70.08%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.6179 61.79%
CYP2C9 inhibition - 0.6349 63.49%
CYP2C19 inhibition - 0.7629 76.29%
CYP2D6 inhibition - 0.8772 87.72%
CYP1A2 inhibition - 0.7996 79.96%
CYP2C8 inhibition + 0.6938 69.38%
CYP inhibitory promiscuity - 0.5992 59.92%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Danger 0.4597 45.97%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9187 91.87%
Skin irritation - 0.6654 66.54%
Skin corrosion - 0.9085 90.85%
Ames mutagenesis - 0.6270 62.70%
Human Ether-a-go-go-Related Gene inhibition - 0.3975 39.75%
Micronuclear - 0.6300 63.00%
Hepatotoxicity + 0.5710 57.10%
skin sensitisation - 0.8350 83.50%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.5715 57.15%
Acute Oral Toxicity (c) I 0.5869 58.69%
Estrogen receptor binding + 0.7677 76.77%
Androgen receptor binding + 0.7304 73.04%
Thyroid receptor binding + 0.6151 61.51%
Glucocorticoid receptor binding + 0.8515 85.15%
Aromatase binding + 0.6007 60.07%
PPAR gamma + 0.8216 82.16%
Honey bee toxicity - 0.7977 79.77%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9770 97.70%

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
CHEMBL4040 P28482 MAP kinase ERK2 98.82% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.09% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.25% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.30% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.24% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 88.73% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.23% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.83% 86.33%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.21% 91.38%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.07% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.53% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 84.51% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.53% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.38% 91.07%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.11% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.63% 91.24%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.80% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.01% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.89% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 80.66% 98.59%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.27% 97.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.17% 94.33%

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.
Xylocarpus granatum

Cross-Links

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PubChem 73240557
LOTUS LTS0061667
wikiData Q104401224