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[[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] propanoate

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 cfb7bd89-465f-4f01-83d8-dc2c3fc28e46
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] propanoate
SMILES (Canonical) CCC(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O
SMILES (Isomeric) CCC(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(C(=O)CCC3(C2=CC(=O)OC3C4=COC=C4)C)O
InChI InChI=1S/C30H36O10/c1-7-22(32)39-27(18-14-28(3,4)19(12-23(33)37-6)16(2)25(18)35)30(36)20-13-24(34)40-26(17-9-11-38-15-17)29(20,5)10-8-21(30)31/h9,11,13-16,19,26-27,36H,7-8,10,12H2,1-6H3
InChI Key IGMRBIFWKVCNOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H36O10
Molecular Weight 556.60 g/mol
Exact Mass 556.23084734 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 3.58
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [[1-(furan-3-yl)-5-hydroxy-8a-methyl-3,6-dioxo-7,8-dihydro-1H-isochromen-5-yl]-[4-(2-methoxy-2-oxoethyl)-3,3,5-trimethyl-6-oxocyclohexen-1-yl]methyl] propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9918 99.18%
Caco-2 - 0.7742 77.42%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.8046 80.46%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.3329 33.29%
OATP1B3 inhibitior - 0.5154 51.54%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9290 92.90%
P-glycoprotein inhibitior + 0.8246 82.46%
P-glycoprotein substrate + 0.6544 65.44%
CYP3A4 substrate + 0.7053 70.53%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.7349 73.49%
CYP2C9 inhibition - 0.5953 59.53%
CYP2C19 inhibition - 0.7130 71.30%
CYP2D6 inhibition - 0.8765 87.65%
CYP1A2 inhibition - 0.7951 79.51%
CYP2C8 inhibition + 0.7468 74.68%
CYP inhibitory promiscuity + 0.5197 51.97%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4339 43.39%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.6615 66.15%
Skin corrosion - 0.9088 90.88%
Ames mutagenesis - 0.6370 63.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4130 41.30%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5085 50.85%
skin sensitisation - 0.8329 83.29%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.7744 77.44%
Acute Oral Toxicity (c) I 0.4153 41.53%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.7326 73.26%
Thyroid receptor binding + 0.5840 58.40%
Glucocorticoid receptor binding + 0.8591 85.91%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.8141 81.41%
Honey bee toxicity - 0.8060 80.60%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9838 98.38%

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 99.60% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.35% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.24% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.02% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.12% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 89.83% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.46% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.30% 97.25%
CHEMBL255 P29275 Adenosine A2b receptor 87.52% 98.59%
CHEMBL340 P08684 Cytochrome P450 3A4 86.61% 91.19%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.55% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.46% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.63% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.45% 82.69%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.40% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.73% 91.24%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.23% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.18% 85.30%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.87% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.54% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.32% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.07% 92.62%

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 75298317
LOTUS LTS0182464
wikiData Q105112723