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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] 2-methylpropanoate

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 5d6ea6f7-3df5-4019-af04-82f1f30151ef
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] 2-methylpropanoate
SMILES (Canonical) CC1C(C(C=C(C1=O)C(C2(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O)OC(=O)C(C)C)(C)C)CC(=O)OC
SMILES (Isomeric) CC1C(C(C=C(C1=O)C(C2(CCC3(C(OC(=O)C=C3C2=O)C4=COC=C4)C)O)OC(=O)C(C)C)(C)C)CC(=O)OC
InChI InChI=1S/C31H38O10/c1-16(2)28(36)41-27(19-14-29(4,5)20(12-22(32)38-7)17(3)24(19)34)31(37)10-9-30(6)21(25(31)35)13-23(33)40-26(30)18-8-11-39-15-18/h8,11,13-17,20,26-27,37H,9-10,12H2,1-7H3
InChI Key JKUPBJJCACXSMM-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H38O10
Molecular Weight 570.60 g/mol
Exact Mass 570.24649740 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.82
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] 2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 - 0.8112 81.12%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8021 80.21%
OATP2B1 inhibitior - 0.7131 71.31%
OATP1B1 inhibitior - 0.3676 36.76%
OATP1B3 inhibitior - 0.3624 36.24%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9621 96.21%
P-glycoprotein inhibitior + 0.8520 85.20%
P-glycoprotein substrate + 0.6445 64.45%
CYP3A4 substrate + 0.7022 70.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition + 0.7486 74.86%
CYP2C9 inhibition - 0.7018 70.18%
CYP2C19 inhibition - 0.8352 83.52%
CYP2D6 inhibition - 0.8897 88.97%
CYP1A2 inhibition - 0.8784 87.84%
CYP2C8 inhibition + 0.7117 71.17%
CYP inhibitory promiscuity - 0.7882 78.82%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4635 46.35%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9179 91.79%
Skin irritation - 0.6576 65.76%
Skin corrosion - 0.9074 90.74%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5146 51.46%
skin sensitisation - 0.8175 81.75%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6094 60.94%
Acute Oral Toxicity (c) I 0.5431 54.31%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.7237 72.37%
Thyroid receptor binding + 0.5880 58.80%
Glucocorticoid receptor binding + 0.7807 78.07%
Aromatase binding + 0.6270 62.70%
PPAR gamma + 0.7497 74.97%
Honey bee toxicity - 0.7935 79.35%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9637 96.37%

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 98.67% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.56% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.99% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.71% 85.14%
CHEMBL221 P23219 Cyclooxygenase-1 94.14% 90.17%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.91% 94.80%
CHEMBL4040 P28482 MAP kinase ERK2 91.76% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.60% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.53% 97.25%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.60% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.73% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.55% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.19% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.09% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.68% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.38% 94.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.81% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.70% 94.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.96% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.30% 100.00%
CHEMBL2581 P07339 Cathepsin D 80.82% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.59% 95.56%

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 75297913
LOTUS LTS0164564
wikiData Q105181715