(3aS,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one
| Internal ID | b225b01a-8d99-4117-937c-8ca1a53f3962 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (3aS,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one |
| SMILES (Canonical) | CC1=CCC2(C(CC=C(C(CC1)OO)C)C(=CC2=O)C(C)C)C |
| SMILES (Isomeric) | CC1=CC[C@]2([C@H](C/C=C(/[C@@H](CC1)OO)\C)C(=CC2=O)C(C)C)C |
| InChI | InChI=1S/C20H30O3/c1-13(2)16-12-19(21)20(5)11-10-14(3)6-9-18(23-22)15(4)7-8-17(16)20/h7,10,12-13,17-18,22H,6,8-9,11H2,1-5H3/b14-10?,15-7+/t17-,18-,20+/m1/s1 |
| InChI Key | KAXUBHIBOUNYIH-NKCRZTLXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O3 |
| Molecular Weight | 318.40 g/mol |
| Exact Mass | 318.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 5.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3aS,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/616c62e0-854c-11ee-8a6c-55526eed7254.jpg "2D Structure of (3aS,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-4,7,8,9,12,12a-hexahydrocyclopenta[11]annulen-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9935 | 99.35% |
| Caco-2 | + | 0.9115 | 91.15% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7605 | 76.05% |
| OATP2B1 inhibitior | - | 0.8596 | 85.96% |
| OATP1B1 inhibitior | + | 0.9027 | 90.27% |
| OATP1B3 inhibitior | + | 0.9262 | 92.62% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8127 | 81.27% |
| P-glycoprotein inhibitior | - | 0.6828 | 68.28% |
| P-glycoprotein substrate | - | 0.7632 | 76.32% |
| CYP3A4 substrate | + | 0.5826 | 58.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8736 | 87.36% |
| 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 | - | 0.7717 | 77.17% |
| 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 | - | 0.9179 | 91.79% |
| Skin irritation | + | 0.5720 | 57.20% |
| Skin corrosion | - | 0.9260 | 92.60% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7336 | 73.36% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.5321 | 53.21% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6685 | 66.85% |
| Acute Oral Toxicity (c) | III | 0.5078 | 50.78% |
| Estrogen receptor binding | + | 0.5865 | 58.65% |
| Androgen receptor binding | - | 0.5550 | 55.50% |
| Thyroid receptor binding | + | 0.5432 | 54.32% |
| Glucocorticoid receptor binding | + | 0.6951 | 69.51% |
| Aromatase binding | - | 0.4948 | 49.48% |
| PPAR gamma | + | 0.7686 | 76.86% |
| Honey bee toxicity | - | 0.8364 | 83.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.25% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.15% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.02% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.67% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.90% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.34% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.88% | 93.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.71% | 94.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 99.23% |
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 | 163189117 |
| LOTUS | LTS0150375 |
| wikiData | Q105138031 |