[(1R,7S,8R,12R,15S)-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-7-yl] (E)-2-methylbut-2-enoate
| Internal ID | 88dc3e93-501d-4188-95d3-b9a6cc1e076c |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1R,7S,8R,12R,15S)-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-7-yl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2CCCC3C2(C(C4=C1OC=C4C)OC3=O)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@H]2CCC[C@@H]3[C@]2([C@H](C4=C1OC=C4C)OC3=O)C |
| InChI | InChI=1S/C20H24O5/c1-5-10(2)18(21)24-15-12-7-6-8-13-19(22)25-17(20(12,13)4)14-11(3)9-23-16(14)15/h5,9,12-13,15,17H,6-8H2,1-4H3/b10-5+/t12-,13-,15-,17-,20-/m0/s1 |
| InChI Key | DEFMCBVSKBZNPH-DHSVOFEPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H24O5 |
| Molecular Weight | 344.40 g/mol |
| Exact Mass | 344.16237386 g/mol |
| Topological Polar Surface Area (TPSA) | 65.70 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,7S,8R,12R,15S)-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-7-yl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e9679240-85c5-11ee-9b58-c5db8c853562.jpg "2D Structure of [(1R,7S,8R,12R,15S)-3,15-dimethyl-13-oxo-5,14-dioxatetracyclo[6.6.1.02,6.012,15]pentadeca-2(6),3-dien-7-yl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7615 | 76.15% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7628 | 76.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.8032 | 80.32% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6713 | 67.13% |
| P-glycoprotein inhibitior | + | 0.6278 | 62.78% |
| P-glycoprotein substrate | - | 0.7281 | 72.81% |
| CYP3A4 substrate | + | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8971 | 89.71% |
| CYP3A4 inhibition | - | 0.7478 | 74.78% |
| CYP2C9 inhibition | - | 0.6962 | 69.62% |
| CYP2C19 inhibition | - | 0.5771 | 57.71% |
| CYP2D6 inhibition | - | 0.8659 | 86.59% |
| CYP1A2 inhibition | + | 0.5641 | 56.41% |
| CYP2C8 inhibition | - | 0.7347 | 73.47% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.4494 | 44.94% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9513 | 95.13% |
| Skin irritation | - | 0.6918 | 69.18% |
| Skin corrosion | - | 0.9213 | 92.13% |
| Ames mutagenesis | - | 0.6364 | 63.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8815 | 88.15% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7071 | 70.71% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5530 | 55.30% |
| Acute Oral Toxicity (c) | III | 0.4813 | 48.13% |
| Estrogen receptor binding | + | 0.7951 | 79.51% |
| Androgen receptor binding | + | 0.7318 | 73.18% |
| Thyroid receptor binding | + | 0.5467 | 54.67% |
| Glucocorticoid receptor binding | + | 0.6662 | 66.62% |
| Aromatase binding | + | 0.5258 | 52.58% |
| PPAR gamma | + | 0.7260 | 72.60% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.15% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.37% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.46% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.09% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.37% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.68% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.62% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.11% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.07% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.75% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.30% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.85% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.81% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.14% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.72% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.46% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.59% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163022453 |
| LOTUS | LTS0207976 |
| wikiData | Q104977146 |