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[[5-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-4-yl)-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] 2-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 9df16b93-f127-4b58-92d8-1d1912304fc1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [[5-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-4-yl)-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] 2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(C(=O)CCC3(C2=CC(=O)OC3C4=CC(OC4=O)O)C)O
SMILES (Isomeric) CCC(C)C(=O)OC(C1=CC(C(C(C1=O)C)CC(=O)OC)(C)C)C2(C(=O)CCC3(C2=CC(=O)OC3C4=CC(OC4=O)O)C)O
InChI InChI=1S/C32H40O12/c1-8-15(2)28(38)44-27(18-14-30(4,5)19(12-22(34)41-7)16(3)25(18)37)32(40)20-13-24(36)42-26(17-11-23(35)43-29(17)39)31(20,6)10-9-21(32)33/h11,13-16,19,23,26-27,35,40H,8-10,12H2,1-7H3
InChI Key ONJBBHAOJHGINK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H40O12
Molecular Weight 616.70 g/mol
Exact Mass 616.25197671 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.05
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [[5-hydroxy-1-(2-hydroxy-5-oxo-2H-furan-4-yl)-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] 2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 - 0.7921 79.21%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8184 81.84%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7927 79.27%
OATP1B3 inhibitior - 0.2587 25.87%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8040 80.40%
P-glycoprotein inhibitior + 0.7902 79.02%
P-glycoprotein substrate + 0.6479 64.79%
CYP3A4 substrate + 0.7154 71.54%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8993 89.93%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.6781 67.81%
CYP2C19 inhibition - 0.7941 79.41%
CYP2D6 inhibition - 0.8954 89.54%
CYP1A2 inhibition - 0.8553 85.53%
CYP2C8 inhibition + 0.6502 65.02%
CYP inhibitory promiscuity - 0.5687 56.87%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4622 46.22%
Eye corrosion - 0.9869 98.69%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.6099 60.99%
Skin corrosion - 0.8987 89.87%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5667 56.67%
Micronuclear - 0.6500 65.00%
Hepatotoxicity + 0.5012 50.12%
skin sensitisation - 0.8401 84.01%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.5993 59.93%
Acute Oral Toxicity (c) I 0.4309 43.09%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.7528 75.28%
Thyroid receptor binding + 0.5322 53.22%
Glucocorticoid receptor binding + 0.8296 82.96%
Aromatase binding + 0.6445 64.45%
PPAR gamma + 0.7216 72.16%
Honey bee toxicity - 0.6422 64.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9626 96.26%

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 99.95% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.19% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.06% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.55% 90.17%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.18% 85.30%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.01% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.00% 95.56%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.27% 91.07%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.02% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.43% 82.69%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.12% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 85.94% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.71% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.68% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.06% 94.45%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.65% 95.71%
CHEMBL5028 O14672 ADAM10 80.77% 97.50%

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 75298336
LOTUS LTS0218610
wikiData Q105194718