[(2R)-2-[(1R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate
| Internal ID | 3e645f5b-c18c-4fb8-ad58-91d96a4eeb6c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2R)-2-[(1R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate |
| SMILES (Canonical) | CC1=CCC=C(C(C(CC1)C(CCC=C(C)C)COC(=O)C)CCO)CO |
| SMILES (Isomeric) | CC1=CCC=C(C([C@@H](CC1)[C@@H](CCC=C(C)C)COC(=O)C)CCO)CO |
| InChI | InChI=1S/C23H38O4/c1-17(2)7-5-10-21(16-27-19(4)26)22-12-11-18(3)8-6-9-20(15-25)23(22)13-14-24/h7-9,21-25H,5-6,10-16H2,1-4H3/t21-,22-,23?/m0/s1 |
| InChI Key | SJQDXHZTRNVCPR-OJSMNCEXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H38O4 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.27700969 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.58 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [(2R)-2-[(1R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/19d1a430-85b2-11ee-abef-bf4b577f7554.jpg "2D Structure of [(2R)-2-[(1R)-2-(2-hydroxyethyl)-3-(hydroxymethyl)-7-methylcyclonona-3,6-dien-1-yl]-6-methylhept-5-enyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9623 | 96.23% |
| Caco-2 | + | 0.7457 | 74.57% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7640 | 76.40% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.8938 | 89.38% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6593 | 65.93% |
| BSEP inhibitior | + | 0.8833 | 88.33% |
| P-glycoprotein inhibitior | - | 0.5269 | 52.69% |
| P-glycoprotein substrate | - | 0.6468 | 64.68% |
| CYP3A4 substrate | + | 0.6274 | 62.74% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8779 | 87.79% |
| CYP3A4 inhibition | - | 0.7563 | 75.63% |
| CYP2C9 inhibition | - | 0.8760 | 87.60% |
| CYP2C19 inhibition | - | 0.8735 | 87.35% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.7874 | 78.74% |
| CYP2C8 inhibition | - | 0.7679 | 76.79% |
| CYP inhibitory promiscuity | - | 0.8573 | 85.73% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.7122 | 71.22% |
| Eye corrosion | - | 0.9574 | 95.74% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | - | 0.7146 | 71.46% |
| Skin corrosion | - | 0.9821 | 98.21% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3669 | 36.69% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.5008 | 50.08% |
| skin sensitisation | - | 0.5736 | 57.36% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5566 | 55.66% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6315 | 63.15% |
| Acute Oral Toxicity (c) | III | 0.5634 | 56.34% |
| Estrogen receptor binding | + | 0.6113 | 61.13% |
| Androgen receptor binding | + | 0.6485 | 64.85% |
| Thyroid receptor binding | - | 0.5242 | 52.42% |
| Glucocorticoid receptor binding | + | 0.7140 | 71.40% |
| Aromatase binding | - | 0.7107 | 71.07% |
| PPAR gamma | - | 0.4854 | 48.54% |
| Honey bee toxicity | - | 0.8985 | 89.85% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7755 | 77.55% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
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 | 95.31% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.55% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.14% | 94.45% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 90.35% | 94.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.25% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.31% | 95.89% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.67% | 94.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.48% | 97.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.55% | 99.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.37% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.79% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.67% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.56% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.49% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.17% | 95.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.92% | 91.19% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.40% | 95.56% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.94% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.09% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163195387 |
| LOTUS | LTS0103101 |
| wikiData | Q105254478 |