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[[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-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 732663b7-1e2f-49e9-acf9-519a4d6b46c4
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [[1-(furan-3-yl)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-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(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O
SMILES (Isomeric) CCC(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O
InChI InChI=1S/C30H36O10/c1-7-21(31)39-27(18-14-28(3,4)19(12-22(32)37-6)16(2)24(18)34)30(36)10-9-29(5)20(25(30)35)13-23(33)40-26(29)17-8-11-38-15-17/h8,11,13-16,19,26-27,36H,7,9-10,12H2,1-6H3
InChI Key NIOKVQMQOWKZTF-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 2.80
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)-6-hydroxy-8a-methyl-3,5-dioxo-7,8-dihydro-1H-isochromen-6-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 + 0.9960 99.60%
Caco-2 - 0.8068 80.68%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7795 77.95%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior - 0.3531 35.31%
OATP1B3 inhibitior - 0.2910 29.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9704 97.04%
P-glycoprotein inhibitior + 0.8534 85.34%
P-glycoprotein substrate + 0.6759 67.59%
CYP3A4 substrate + 0.7068 70.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.8200 82.00%
CYP2C9 inhibition - 0.6713 67.13%
CYP2C19 inhibition - 0.7991 79.91%
CYP2D6 inhibition - 0.8922 89.22%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7626 76.26%
CYP inhibitory promiscuity - 0.7100 71.00%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4385 43.85%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9234 92.34%
Skin irritation - 0.6538 65.38%
Skin corrosion - 0.9086 90.86%
Ames mutagenesis - 0.5470 54.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4327 43.27%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.5219 52.19%
skin sensitisation - 0.8176 81.76%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7689 76.89%
Acute Oral Toxicity (c) I 0.3852 38.52%
Estrogen receptor binding + 0.7627 76.27%
Androgen receptor binding + 0.6998 69.98%
Thyroid receptor binding + 0.5456 54.56%
Glucocorticoid receptor binding + 0.7733 77.33%
Aromatase binding + 0.6393 63.93%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.8009 80.09%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9741 97.41%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.68% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.03% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.69% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.08% 94.45%
CHEMBL255 P29275 Adenosine A2b receptor 91.08% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 90.92% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.60% 89.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 89.61% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.53% 85.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.03% 95.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.81% 97.25%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.61% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL2581 P07339 Cathepsin D 83.82% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.80% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.84% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.22% 94.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.00% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.29% 100.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.20% 80.00%

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.
Xylocarpus granatum

Cross-Links

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PubChem 75297948
LOTUS LTS0170971
wikiData Q105179933