(16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-13-yl) acetate
| Internal ID | 3e93a81e-0c21-4888-a666-aa4d8a4174b1 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids |
| IUPAC Name | (16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-13-yl) acetate |
| SMILES (Canonical) | CC(=O)OC12CC3=C(C4=C(C=C3)OC=C4)OC1COC5=CC(=C(C=C25)OC)OC |
| SMILES (Isomeric) | CC(=O)OC12CC3=C(C4=C(C=C3)OC=C4)OC1COC5=CC(=C(C=C25)OC)OC |
| InChI | InChI=1S/C22H20O7/c1-12(23)29-22-10-13-4-5-16-14(6-7-26-16)21(13)28-20(22)11-27-17-9-19(25-3)18(24-2)8-15(17)22/h4-9,20H,10-11H2,1-3H3 |
| InChI Key | HROBVUODGKJNHV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 76.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fb07c2c0-8729-11ee-9bf8-8b20f84e2616.jpg "2D Structure of (16,17-Dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14,16,18-heptaen-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9767 | 97.67% |
| Caco-2 | + | 0.7332 | 73.32% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7402 | 74.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9194 | 91.94% |
| OATP1B3 inhibitior | + | 0.9618 | 96.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9658 | 96.58% |
| P-glycoprotein inhibitior | + | 0.8898 | 88.98% |
| P-glycoprotein substrate | + | 0.6365 | 63.65% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7641 | 76.41% |
| CYP3A4 inhibition | + | 0.6821 | 68.21% |
| CYP2C9 inhibition | - | 0.7159 | 71.59% |
| CYP2C19 inhibition | + | 0.6401 | 64.01% |
| CYP2D6 inhibition | - | 0.8155 | 81.55% |
| CYP1A2 inhibition | + | 0.5467 | 54.67% |
| CYP2C8 inhibition | + | 0.5192 | 51.92% |
| CYP inhibitory promiscuity | + | 0.5490 | 54.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4692 | 46.92% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.8244 | 82.44% |
| Skin irritation | - | 0.8400 | 84.00% |
| Skin corrosion | - | 0.9636 | 96.36% |
| Ames mutagenesis | + | 0.5038 | 50.38% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8183 | 81.83% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.7656 | 76.56% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8361 | 83.61% |
| Acute Oral Toxicity (c) | III | 0.4392 | 43.92% |
| Estrogen receptor binding | + | 0.9086 | 90.86% |
| Androgen receptor binding | + | 0.7603 | 76.03% |
| Thyroid receptor binding | + | 0.6255 | 62.55% |
| Glucocorticoid receptor binding | + | 0.9042 | 90.42% |
| Aromatase binding | - | 0.6944 | 69.44% |
| PPAR gamma | + | 0.7768 | 77.68% |
| Honey bee toxicity | - | 0.7312 | 73.12% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5751 | 57.51% |
| Fish aquatic toxicity | + | 0.9511 | 95.11% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.08% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.69% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.68% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.51% | 96.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.14% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.33% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.31% | 92.94% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.07% | 89.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 85.97% | 89.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.96% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.79% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.42% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.38% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.16% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.14% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.08% | 98.75% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.49% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.46% | 100.00% |
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 | 162890018 |
| LOTUS | LTS0073554 |
| wikiData | Q105032753 |