11-acetyloxy-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-6-carboxylic acid
| Internal ID | 10b15f50-b8e2-4e3e-a518-6187488ee377 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Dolabellane and neodolabellane diterpenoids |
| IUPAC Name | 11-acetyloxy-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/c1-14(2)18-10-12-22(5)11-9-17(21(24)25)8-6-7-15(3)20(13-19(18)22)26-16(4)23/h7,9-10,14,19-20H,6,8,11-13H2,1-5H3,(H,24,25) |
| InChI Key | PGLAOOCIGQLYBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 11-acetyloxy-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/f27449e0-83a1-11ee-a673-e9d50b8baf2a.jpg "2D Structure of 11-acetyloxy-3a,10-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.8016 | 80.16% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8555 | 85.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | - | 0.2991 | 29.91% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6321 | 63.21% |
| BSEP inhibitior | + | 0.9535 | 95.35% |
| P-glycoprotein inhibitior | - | 0.4637 | 46.37% |
| P-glycoprotein substrate | - | 0.7509 | 75.09% |
| CYP3A4 substrate | + | 0.5898 | 58.98% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| CYP3A4 inhibition | - | 0.8178 | 81.78% |
| CYP2C9 inhibition | - | 0.8017 | 80.17% |
| CYP2C19 inhibition | - | 0.8843 | 88.43% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.5897 | 58.97% |
| CYP2C8 inhibition | - | 0.7569 | 75.69% |
| CYP inhibitory promiscuity | - | 0.9475 | 94.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6327 | 63.27% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9126 | 91.26% |
| Skin irritation | + | 0.6427 | 64.27% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8173 | 81.73% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.6016 | 60.16% |
| skin sensitisation | - | 0.5749 | 57.49% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4817 | 48.17% |
| Acute Oral Toxicity (c) | III | 0.4899 | 48.99% |
| Estrogen receptor binding | + | 0.6347 | 63.47% |
| Androgen receptor binding | - | 0.6408 | 64.08% |
| Thyroid receptor binding | + | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.8488 | 84.88% |
| Aromatase binding | + | 0.5556 | 55.56% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.6969 | 69.69% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9949 | 99.49% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.14% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.59% | 94.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.27% | 93.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.11% | 95.50% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.67% | 94.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.53% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.64% | 97.21% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.18% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.42% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.54% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.15% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162996170 |
| LOTUS | LTS0087506 |
| wikiData | Q105208464 |