(10-formyl-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl) acetate
| Internal ID | 676b4290-9e68-43bf-abda-0de4265761cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (10-formyl-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl) acetate |
| SMILES (Canonical) | CC1=CCC2C(CCC2(CC(C(=CCC1)C=O)OC(=O)C)C)C(=C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCC2(CC(C(=CCC1)C=O)OC(=O)C)C)C(=C)C |
| InChI | InChI=1S/C22H32O3/c1-15(2)19-11-12-22(5)13-21(25-17(4)24)18(14-23)8-6-7-16(3)9-10-20(19)22/h8-9,14,19-21H,1,6-7,10-13H2,2-5H3 |
| InChI Key | QAMVTJGUPGBCLL-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 | 5.00 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (10-formyl-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/b2a74ee0-853e-11ee-91eb-93aef0f49c45.jpg "2D Structure of (10-formyl-6,12a-dimethyl-3-prop-1-en-2-yl-2,3,3a,4,7,8,11,12-octahydro-1H-cyclopenta[11]annulen-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.7662 | 76.62% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6767 | 67.67% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.8975 | 89.75% |
| OATP1B3 inhibitior | + | 0.8429 | 84.29% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7075 | 70.75% |
| P-glycoprotein inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein substrate | - | 0.6764 | 67.64% |
| CYP3A4 substrate | + | 0.6535 | 65.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.8108 | 81.08% |
| CYP2C9 inhibition | - | 0.8436 | 84.36% |
| CYP2C19 inhibition | - | 0.7143 | 71.43% |
| CYP2D6 inhibition | - | 0.9655 | 96.55% |
| CYP1A2 inhibition | - | 0.6010 | 60.10% |
| CYP2C8 inhibition | + | 0.6641 | 66.41% |
| CYP inhibitory promiscuity | - | 0.9500 | 95.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4795 | 47.95% |
| Eye corrosion | - | 0.9694 | 96.94% |
| Eye irritation | - | 0.7769 | 77.69% |
| Skin irritation | + | 0.6206 | 62.06% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8172 | 81.72% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.5837 | 58.37% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | III | 0.5835 | 58.35% |
| Estrogen receptor binding | - | 0.5992 | 59.92% |
| Androgen receptor binding | - | 0.5107 | 51.07% |
| Thyroid receptor binding | - | 0.5595 | 55.95% |
| Glucocorticoid receptor binding | + | 0.7844 | 78.44% |
| Aromatase binding | - | 0.7204 | 72.04% |
| PPAR gamma | + | 0.5363 | 53.63% |
| Honey bee toxicity | - | 0.7007 | 70.07% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 97.18% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.15% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.50% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.30% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.04% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.30% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.82% | 92.94% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.80% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.79% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.75% | 91.19% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 81.65% | 86.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.91% | 90.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.52% | 95.38% |
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 | 73819803 |
| LOTUS | LTS0266856 |
| wikiData | Q105217519 |