(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
| Internal ID | 5f55ba3b-bb8a-4624-9317-59b47cedc4bb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-13(2)19-16-8-7-15(4)18(23-22)9-6-14(3)10-11-20(16,5)12-17(19)21/h7,10,13,16,18-19,22H,6,8-9,11-12H2,1-5H3/b14-10-,15-7+/t16-,18-,19?,20-/m1/s1 |
| InChI Key | CPQCREOKZWJGEH-HYXVUGABSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/818d2350-803e-11ee-815e-c12de1e16cee.jpg "2D Structure of (3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.8473 | 84.73% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 0.8615 | 86.15% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.6781 | 67.81% |
| P-glycoprotein inhibitior | - | 0.6781 | 67.81% |
| P-glycoprotein substrate | - | 0.7909 | 79.09% |
| CYP3A4 substrate | + | 0.6145 | 61.45% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.7854 | 78.54% |
| CYP3A4 inhibition | - | 0.6972 | 69.72% |
| CYP2C9 inhibition | - | 0.7269 | 72.69% |
| CYP2C19 inhibition | - | 0.7387 | 73.87% |
| CYP2D6 inhibition | - | 0.9382 | 93.82% |
| CYP1A2 inhibition | - | 0.6982 | 69.82% |
| CYP2C8 inhibition | - | 0.7644 | 76.44% |
| CYP inhibitory promiscuity | - | 0.8436 | 84.36% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4985 | 49.85% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.9256 | 92.56% |
| Skin irritation | + | 0.5720 | 57.20% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7427 | 74.27% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.5321 | 53.21% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4532 | 45.32% |
| Acute Oral Toxicity (c) | III | 0.5078 | 50.78% |
| Estrogen receptor binding | + | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6047 | 60.47% |
| Glucocorticoid receptor binding | + | 0.5591 | 55.91% |
| Aromatase binding | - | 0.5728 | 57.28% |
| PPAR gamma | + | 0.6167 | 61.67% |
| Honey bee toxicity | - | 0.8065 | 80.65% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9858 | 98.58% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.43% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.75% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.30% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.13% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.97% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.82% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.70% | 96.47% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.56% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.43% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.08% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 46888281 |
| LOTUS | LTS0261338 |
| wikiData | Q104967696 |