[(1R,13R,18S)-24-oxo-18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl] acetate
| Internal ID | a787f91f-a2b6-44f0-a7ea-0bfdcf320165 |
| Taxonomy | Phenylpropanoids and polyketides > Isoflavonoids > Rotenoids > Rotenones |
| IUPAC Name | [(1R,13R,18S)-24-oxo-18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl] acetate |
| SMILES (Canonical) | CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC6=C(C=C5C4(C3=O)OC(=O)C)OCO6 |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC6=C(C=C5[C@@]4(C3=O)OC(=O)C)OCO6 |
| InChI | InChI=1S/C24H20O8/c1-11(2)17-6-14-16(30-17)5-4-13-22(14)31-21-9-27-18-8-20-19(28-10-29-20)7-15(18)24(21,23(13)26)32-12(3)25/h4-5,7-8,17,21H,1,6,9-10H2,2-3H3/t17-,21+,24+/m0/s1 |
| InChI Key | CEIMSXAIKYKFEI-XVWGUNQUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H20O8 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.11581759 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,13R,18S)-24-oxo-18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/56e8fc50-8674-11ee-a718-e999158aaee1.jpg "2D Structure of [(1R,13R,18S)-24-oxo-18-prop-1-en-2-yl-5,7,11,14,19-pentaoxahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.7267 | 72.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7359 | 73.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8329 | 83.29% |
| OATP1B3 inhibitior | + | 0.9376 | 93.76% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8341 | 83.41% |
| P-glycoprotein inhibitior | + | 0.8110 | 81.10% |
| P-glycoprotein substrate | - | 0.5525 | 55.25% |
| CYP3A4 substrate | + | 0.6378 | 63.78% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8436 | 84.36% |
| CYP3A4 inhibition | + | 0.8792 | 87.92% |
| CYP2C9 inhibition | - | 0.5864 | 58.64% |
| CYP2C19 inhibition | + | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.7986 | 79.86% |
| CYP1A2 inhibition | - | 0.5150 | 51.50% |
| CYP2C8 inhibition | - | 0.5616 | 56.16% |
| CYP inhibitory promiscuity | + | 0.7731 | 77.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5648 | 56.48% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.7929 | 79.29% |
| Skin irritation | - | 0.7548 | 75.48% |
| Skin corrosion | - | 0.9168 | 91.68% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4424 | 44.24% |
| Micronuclear | + | 0.6033 | 60.33% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.5697 | 56.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5881 | 58.81% |
| Acute Oral Toxicity (c) | III | 0.5209 | 52.09% |
| Estrogen receptor binding | + | 0.8711 | 87.11% |
| Androgen receptor binding | + | 0.6748 | 67.48% |
| Thyroid receptor binding | + | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.7529 | 75.29% |
| Aromatase binding | + | 0.5295 | 52.95% |
| PPAR gamma | + | 0.7707 | 77.07% |
| Honey bee toxicity | - | 0.6099 | 60.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6248 | 62.48% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 | 98.36% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 98.26% | 94.80% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 96.31% | 96.77% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.07% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.42% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.97% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.85% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.63% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.73% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.91% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.88% | 90.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.82% | 80.96% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.61% | 97.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.00% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.94% | 92.62% |
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 | 163048580 |
| LOTUS | LTS0043148 |
| wikiData | Q104955722 |