CID 11744186
| Internal ID | 079e88ee-183d-45fd-8911-f576b4d78867 |
| Taxonomy | Organoheterocyclic compounds > Azaphilones |
| IUPAC Name | (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) decanoate |
| SMILES (Canonical) | CCCCCCCCCC(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)CCCCCCC)C |
| SMILES (Isomeric) | CCCCCCCCCC(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)CCCCCCC)C |
| InChI | InChI=1S/C27H40O5/c1-4-6-8-10-11-13-15-17-25(29)32-27(3)24(28)19-21-18-22(16-14-12-9-7-5-2)31-20-23(21)26(27)30/h18-20H,4-17H2,1-3H3 |
| InChI Key | ZCUXUVQISKVJGB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 7.70 |
| Atomic LogP (AlogP) | 6.67 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 15 |
| (3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) decanoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | - | 0.5536 | 55.36% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6298 | 62.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7117 | 71.17% |
| OATP1B3 inhibitior | + | 0.9334 | 93.34% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9052 | 90.52% |
| P-glycoprotein inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein substrate | - | 0.5381 | 53.81% |
| CYP3A4 substrate | + | 0.6153 | 61.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8935 | 89.35% |
| CYP3A4 inhibition | - | 0.6039 | 60.39% |
| CYP2C9 inhibition | - | 0.9385 | 93.85% |
| CYP2C19 inhibition | - | 0.8314 | 83.14% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.8289 | 82.89% |
| CYP2C8 inhibition | + | 0.5798 | 57.98% |
| CYP inhibitory promiscuity | - | 0.7823 | 78.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6513 | 65.13% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.7355 | 73.55% |
| Skin irritation | + | 0.5204 | 52.04% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8326 | 83.26% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.5679 | 56.79% |
| Acute Oral Toxicity (c) | III | 0.5132 | 51.32% |
| Estrogen receptor binding | - | 0.5594 | 55.94% |
| Androgen receptor binding | + | 0.6467 | 64.67% |
| Thyroid receptor binding | - | 0.5891 | 58.91% |
| Glucocorticoid receptor binding | - | 0.4692 | 46.92% |
| Aromatase binding | - | 0.5313 | 53.13% |
| PPAR gamma | - | 0.6765 | 67.65% |
| Honey bee toxicity | - | 0.9478 | 94.78% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.8020 | 80.20% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.00% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.40% | 99.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.38% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.20% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.98% | 86.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 89.56% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.09% | 92.08% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.68% | 92.86% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.44% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.91% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.16% | 99.23% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.63% | 97.29% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.34% | 98.59% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.26% | 92.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.00% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.54% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.25% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11744186 |
| LOTUS | LTS0085694 |
| wikiData | Q77423733 |