(6-formyl-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-yl) acetate
| Internal ID | a78c4fb2-e8f6-474c-a607-16ff5b0e9ec3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | (6-formyl-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-yl) acetate |
| SMILES (Canonical) | CC1=CCCC(=CCC2(CC=C(C2CC1OC(=O)C)C(C)C)C)C=O |
| SMILES (Isomeric) | CC1=CCCC(=CCC2(CC=C(C2CC1OC(=O)C)C(C)C)C)C=O |
| InChI | InChI=1S/C22H32O3/c1-15(2)19-10-12-22(5)11-9-18(14-23)8-6-7-16(3)21(13-20(19)22)25-17(4)24/h7,9-10,14-15,20-21H,6,8,11-13H2,1-5H3 |
| InChI Key | KXGCCNFFHAELMW-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 | 4.00 |
| Atomic LogP (AlogP) | 5.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (6-formyl-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/97e0e930-86a6-11ee-ad4d-cd16a911bbcd.jpg "2D Structure of (6-formyl-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulen-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.8730 | 87.30% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7968 | 79.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8659 | 86.59% |
| OATP1B3 inhibitior | + | 0.9028 | 90.28% |
| MATE1 inhibitior | + | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9471 | 94.71% |
| P-glycoprotein inhibitior | + | 0.7007 | 70.07% |
| P-glycoprotein substrate | - | 0.6272 | 62.72% |
| CYP3A4 substrate | + | 0.6170 | 61.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9036 | 90.36% |
| CYP3A4 inhibition | - | 0.8325 | 83.25% |
| CYP2C9 inhibition | - | 0.8462 | 84.62% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.9563 | 95.63% |
| CYP1A2 inhibition | - | 0.8560 | 85.60% |
| CYP2C8 inhibition | - | 0.6459 | 64.59% |
| CYP inhibitory promiscuity | - | 0.9205 | 92.05% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5068 | 50.68% |
| Eye corrosion | - | 0.9777 | 97.77% |
| Eye irritation | - | 0.9291 | 92.91% |
| Skin irritation | + | 0.6088 | 60.88% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8768 | 87.68% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5428 | 54.28% |
| skin sensitisation | + | 0.6332 | 63.32% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4786 | 47.86% |
| Acute Oral Toxicity (c) | III | 0.7029 | 70.29% |
| Estrogen receptor binding | + | 0.5994 | 59.94% |
| Androgen receptor binding | - | 0.7088 | 70.88% |
| Thyroid receptor binding | + | 0.5371 | 53.71% |
| Glucocorticoid receptor binding | + | 0.7490 | 74.90% |
| Aromatase binding | - | 0.5097 | 50.97% |
| PPAR gamma | + | 0.5762 | 57.62% |
| Honey bee toxicity | - | 0.7136 | 71.36% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6555 | 65.55% |
| Fish aquatic toxicity | + | 0.9945 | 99.45% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.86% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.50% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.64% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.27% | 95.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.60% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.01% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.71% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.69% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.68% | 90.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.48% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.69% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73835618 |
| LOTUS | LTS0259041 |
| wikiData | Q105147313 |