6-Ethenyl-1,5,12-trimethyl-10,16-dioxatetracyclo[7.7.1.02,7.012,17]heptadeca-2(7),3,5,9(17)-tetraen-8-one
| Internal ID | ec77ac1a-b9ed-4e75-97f6-b8f98d2d3e3b |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | 6-ethenyl-1,5,12-trimethyl-10,16-dioxatetracyclo[7.7.1.02,7.012,17]heptadeca-2(7),3,5,9(17)-tetraen-8-one |
| SMILES (Canonical) | CC1=C(C2=C(C=C1)C3(C4=C(C2=O)OCC4(CCCO3)C)C)C=C |
| SMILES (Isomeric) | CC1=C(C2=C(C=C1)C3(C4=C(C2=O)OCC4(CCCO3)C)C)C=C |
| InChI | InChI=1S/C20H22O3/c1-5-13-12(2)7-8-14-15(13)16(21)17-18-19(3,11-22-17)9-6-10-23-20(14,18)4/h5,7-8H,1,6,9-11H2,2-4H3 |
| InChI Key | JNXCXRDNHCBLJW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H22O3 |
| Molecular Weight | 310.40 g/mol |
| Exact Mass | 310.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 4.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-Ethenyl-1,5,12-trimethyl-10,16-dioxatetracyclo[7.7.1.02,7.012,17]heptadeca-2(7),3,5,9(17)-tetraen-8-one](https://plantaedb.com/storage/docs/compounds/2023/11/52a8e2d0-83d4-11ee-8ec2-91ca25e3aee0.jpg "2D Structure of 6-Ethenyl-1,5,12-trimethyl-10,16-dioxatetracyclo[7.7.1.02,7.012,17]heptadeca-2(7),3,5,9(17)-tetraen-8-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7659 | 76.59% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7214 | 72.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8992 | 89.92% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7019 | 70.19% |
| P-glycoprotein inhibitior | - | 0.7251 | 72.51% |
| P-glycoprotein substrate | - | 0.8025 | 80.25% |
| CYP3A4 substrate | + | 0.5331 | 53.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8236 | 82.36% |
| CYP3A4 inhibition | - | 0.8363 | 83.63% |
| CYP2C9 inhibition | - | 0.7879 | 78.79% |
| CYP2C19 inhibition | - | 0.6189 | 61.89% |
| CYP2D6 inhibition | - | 0.9016 | 90.16% |
| CYP1A2 inhibition | + | 0.5188 | 51.88% |
| CYP2C8 inhibition | - | 0.6874 | 68.74% |
| CYP inhibitory promiscuity | - | 0.7725 | 77.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5050 | 50.50% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.7557 | 75.57% |
| Skin irritation | - | 0.7087 | 70.87% |
| Skin corrosion | - | 0.9435 | 94.35% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5625 | 56.25% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7824 | 78.24% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.5477 | 54.77% |
| Acute Oral Toxicity (c) | III | 0.5094 | 50.94% |
| Estrogen receptor binding | + | 0.7380 | 73.80% |
| Androgen receptor binding | + | 0.7070 | 70.70% |
| Thyroid receptor binding | + | 0.5888 | 58.88% |
| Glucocorticoid receptor binding | - | 0.5252 | 52.52% |
| Aromatase binding | + | 0.7332 | 73.32% |
| PPAR gamma | + | 0.7433 | 74.33% |
| Honey bee toxicity | - | 0.7980 | 79.80% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9965 | 99.65% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.86% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.37% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.24% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.45% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.98% | 96.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.30% | 96.38% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 86.79% | 92.97% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.02% | 89.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.86% | 86.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.75% | 93.03% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 81.01% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 163085646 |
| LOTUS | LTS0115556 |
| wikiData | Q104169710 |