(3a,6-Dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl) acetate
| Internal ID | d00dc2da-bc51-4cc6-a3a0-d5218238cc41 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (3a,6-dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl) acetate |
| SMILES (Canonical) | CC1=CCC2(CC(=O)C(=C(C)C)C2CCC(=C)C(CC1)OC(=O)C)C |
| SMILES (Isomeric) | CC1=CCC2(CC(=O)C(=C(C)C)C2CCC(=C)C(CC1)OC(=O)C)C |
| InChI | InChI=1S/C22H32O3/c1-14(2)21-18-9-8-16(4)20(25-17(5)23)10-7-15(3)11-12-22(18,6)13-19(21)24/h11,18,20H,4,7-10,12-13H2,1-3,5-6H3 |
| InChI Key | HPPRTZIERHJXQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O3 |
| Molecular Weight | 344.50 g/mol |
| Exact Mass | 344.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 5.32 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3a,6-Dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ea16b8f0-858d-11ee-8836-4dfa0a5e1b6e.jpg "2D Structure of (3a,6-Dimethyl-10-methylidene-2-oxo-1-propan-2-ylidene-3,4,7,8,9,11,12,12a-octahydrocyclopenta[11]annulen-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6268 | 62.68% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7669 | 76.69% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | - | 0.2773 | 27.73% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.6028 | 60.28% |
| P-glycoprotein inhibitior | + | 0.6072 | 60.72% |
| P-glycoprotein substrate | - | 0.7873 | 78.73% |
| CYP3A4 substrate | + | 0.6578 | 65.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7807 | 78.07% |
| CYP2C9 inhibition | - | 0.8327 | 83.27% |
| CYP2C19 inhibition | - | 0.6583 | 65.83% |
| CYP2D6 inhibition | - | 0.9540 | 95.40% |
| CYP1A2 inhibition | - | 0.7959 | 79.59% |
| CYP2C8 inhibition | - | 0.7198 | 71.98% |
| CYP inhibitory promiscuity | - | 0.9289 | 92.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5250 | 52.50% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.7710 | 77.10% |
| Skin irritation | + | 0.5960 | 59.60% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.7282 | 72.82% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8465 | 84.65% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7553 | 75.53% |
| skin sensitisation | + | 0.6185 | 61.85% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.7151 | 71.51% |
| Acute Oral Toxicity (c) | III | 0.7388 | 73.88% |
| Estrogen receptor binding | + | 0.6070 | 60.70% |
| Androgen receptor binding | - | 0.5623 | 56.23% |
| Thyroid receptor binding | + | 0.5555 | 55.55% |
| Glucocorticoid receptor binding | + | 0.7218 | 72.18% |
| Aromatase binding | + | 0.6454 | 64.54% |
| PPAR gamma | + | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.7727 | 77.27% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9974 | 99.74% |
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 | 95.99% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.28% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.28% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.95% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.54% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.94% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.78% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.72% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.64% | 94.33% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.39% | 94.97% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.24% | 89.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.39% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 72740041 |
| LOTUS | LTS0057128 |
| wikiData | Q105031805 |