9-hydroperoxy-3a-methyl-6,10-dimethylidene-1-propan-2-yl-4,7,8,9,11,12-hexahydro-3H-cyclopenta[11]annulene-2,5-dione
| Internal ID | 459ee1de-2178-490c-8715-65e09c3f9c6e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 9-hydroperoxy-3a-methyl-6,10-dimethylidene-1-propan-2-yl-4,7,8,9,11,12-hexahydro-3H-cyclopenta[11]annulene-2,5-dione |
| SMILES (Canonical) | CC(C)C1=C2CCC(=C)C(CCC(=C)C(=O)CC2(CC1=O)C)OO |
| SMILES (Isomeric) | CC(C)C1=C2CCC(=C)C(CCC(=C)C(=O)CC2(CC1=O)C)OO |
| InChI | InChI=1S/C20H28O4/c1-12(2)19-15-8-6-14(4)18(24-23)9-7-13(3)16(21)10-20(15,5)11-17(19)22/h12,18,23H,3-4,6-11H2,1-2,5H3 |
| InChI Key | LYXNFJWTTHPWSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 4.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 9-hydroperoxy-3a-methyl-6,10-dimethylidene-1-propan-2-yl-4,7,8,9,11,12-hexahydro-3H-cyclopenta[11]annulene-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e28b0720-85c8-11ee-bcf5-1d3244ea38dc.jpg "2D Structure of 9-hydroperoxy-3a-methyl-6,10-dimethylidene-1-propan-2-yl-4,7,8,9,11,12-hexahydro-3H-cyclopenta[11]annulene-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.5861 | 58.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7967 | 79.67% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | - | 0.2264 | 22.64% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | - | 0.5924 | 59.24% |
| P-glycoprotein inhibitior | - | 0.7180 | 71.80% |
| P-glycoprotein substrate | - | 0.8524 | 85.24% |
| CYP3A4 substrate | + | 0.5935 | 59.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8688 | 86.88% |
| CYP3A4 inhibition | - | 0.7414 | 74.14% |
| CYP2C9 inhibition | - | 0.7461 | 74.61% |
| CYP2C19 inhibition | - | 0.8102 | 81.02% |
| CYP2D6 inhibition | - | 0.9323 | 93.23% |
| CYP1A2 inhibition | - | 0.6600 | 66.00% |
| CYP2C8 inhibition | - | 0.8848 | 88.48% |
| CYP inhibitory promiscuity | - | 0.9178 | 91.78% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6210 | 62.10% |
| Eye corrosion | - | 0.9764 | 97.64% |
| Eye irritation | - | 0.5916 | 59.16% |
| Skin irritation | + | 0.5065 | 50.65% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5783 | 57.83% |
| skin sensitisation | - | 0.6661 | 66.61% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7305 | 73.05% |
| Acute Oral Toxicity (c) | III | 0.5357 | 53.57% |
| Estrogen receptor binding | - | 0.5637 | 56.37% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5164 | 51.64% |
| Glucocorticoid receptor binding | + | 0.5778 | 57.78% |
| Aromatase binding | + | 0.6264 | 62.64% |
| PPAR gamma | - | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.7237 | 72.37% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.04% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.07% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.61% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.64% | 93.04% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.30% | 96.47% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.93% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.83% | 97.14% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.76% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.33% | 95.89% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.02% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.91% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.42% | 96.38% |
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 | 56670580 |
| LOTUS | LTS0236714 |
| wikiData | Q105159660 |