(2R,9S)-9-acetyloxy-2,10-dimethyl-5-propan-2-yltricyclo[9.4.0.02,6]pentadeca-4,10,14-triene-14-carboxylic acid
| Internal ID | 41efbc82-6004-4625-9aea-100e9211fa79 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives |
| IUPAC Name | (2R,9S)-9-acetyloxy-2,10-dimethyl-5-propan-2-yltricyclo[9.4.0.02,6]pentadeca-4,10,14-triene-14-carboxylic acid |
| SMILES (Canonical) | CC1=C2CCC(=CC2C3(CC=C(C3CCC1OC(=O)C)C(C)C)C)C(=O)O |
| SMILES (Isomeric) | CC1=C2CCC(=CC2[C@@]3(CC=C(C3CC[C@@H]1OC(=O)C)C(C)C)C)C(=O)O |
| InChI | InChI=1S/C23H32O4/c1-13(2)17-10-11-23(5)19(17)8-9-21(27-15(4)24)14(3)18-7-6-16(22(25)26)12-20(18)23/h10,12-13,19-21H,6-9,11H2,1-5H3,(H,25,26)/t19?,20?,21-,23+/m0/s1 |
| InChI Key | WVPBFHHEHAREER-OXYJHPMESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H32O4 |
| Molecular Weight | 372.50 g/mol |
| Exact Mass | 372.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,9S)-9-acetyloxy-2,10-dimethyl-5-propan-2-yltricyclo[9.4.0.02,6]pentadeca-4,10,14-triene-14-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/86b53c10-83df-11ee-92cc-25cb2e3a53d7.jpg "2D Structure of (2R,9S)-9-acetyloxy-2,10-dimethyl-5-propan-2-yltricyclo[9.4.0.02,6]pentadeca-4,10,14-triene-14-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.6260 | 62.60% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.9025 | 90.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | - | 0.4283 | 42.83% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5821 | 58.21% |
| BSEP inhibitior | + | 0.7278 | 72.78% |
| P-glycoprotein inhibitior | - | 0.4943 | 49.43% |
| P-glycoprotein substrate | - | 0.7583 | 75.83% |
| CYP3A4 substrate | + | 0.6176 | 61.76% |
| CYP2C9 substrate | - | 0.8074 | 80.74% |
| CYP2D6 substrate | - | 0.9167 | 91.67% |
| CYP3A4 inhibition | - | 0.8637 | 86.37% |
| CYP2C9 inhibition | - | 0.8021 | 80.21% |
| CYP2C19 inhibition | - | 0.9038 | 90.38% |
| CYP2D6 inhibition | - | 0.9521 | 95.21% |
| CYP1A2 inhibition | - | 0.6038 | 60.38% |
| CYP2C8 inhibition | - | 0.6081 | 60.81% |
| CYP inhibitory promiscuity | - | 0.9273 | 92.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6293 | 62.93% |
| Eye corrosion | - | 0.9914 | 99.14% |
| Eye irritation | - | 0.9432 | 94.32% |
| Skin irritation | + | 0.6794 | 67.94% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7810 | 78.10% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6525 | 65.25% |
| skin sensitisation | - | 0.6142 | 61.42% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7587 | 75.87% |
| Acute Oral Toxicity (c) | III | 0.5951 | 59.51% |
| Estrogen receptor binding | + | 0.7393 | 73.93% |
| Androgen receptor binding | + | 0.5791 | 57.91% |
| Thyroid receptor binding | + | 0.6206 | 62.06% |
| Glucocorticoid receptor binding | + | 0.8561 | 85.61% |
| Aromatase binding | + | 0.5542 | 55.42% |
| PPAR gamma | + | 0.5539 | 55.39% |
| Honey bee toxicity | - | 0.7205 | 72.05% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.03% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 93.94% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 93.09% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.63% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.43% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.27% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.89% | 94.45% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.46% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.32% | 91.19% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.26% | 95.50% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.43% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.39% | 95.56% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 82.98% | 94.97% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.35% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.17% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 81.37% | 97.50% |
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 | 162801107 |
| LOTUS | LTS0119247 |
| wikiData | Q105313660 |