[(1R,2R,6R,7R,8R,9S,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate
| Internal ID | c27aa0c0-c958-43e9-976f-b4c3c87bc9c0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Eunicellane and asbestinane diterpenoids |
| IUPAC Name | [(1R,2R,6R,7R,8R,9S,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate |
| SMILES (Canonical) | CC1=CCCC(C2C3C(CCC(=C)C3C(C1)O2)C(C)C)(C)OC(=O)C |
| SMILES (Isomeric) | C/C/1=C/CC[C@]([C@H]2[C@@H]3[C@H](CCC(=C)[C@@H]3[C@@H](C1)O2)C(C)C)(C)OC(=O)C |
| InChI | InChI=1S/C22H34O3/c1-13(2)17-10-9-15(4)19-18-12-14(3)8-7-11-22(6,25-16(5)23)21(24-18)20(17)19/h8,13,17-21H,4,7,9-12H2,1-3,5-6H3/b14-8-/t17-,18-,19-,20-,21-,22+/m1/s1 |
| InChI Key | DEPBIQJKIVZYES-NFPQLDEFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O3 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6R,7R,8R,9S,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/42148d40-7eda-11ee-8c6d-ef8282483a1c.jpg "2D Structure of [(1R,2R,6R,7R,8R,9S,12Z)-9,13-dimethyl-3-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-12-en-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7713 | 77.13% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6211 | 62.11% |
| OATP2B1 inhibitior | - | 0.8646 | 86.46% |
| OATP1B1 inhibitior | + | 0.9015 | 90.15% |
| OATP1B3 inhibitior | + | 0.8394 | 83.94% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.5872 | 58.72% |
| P-glycoprotein inhibitior | - | 0.4847 | 48.47% |
| P-glycoprotein substrate | - | 0.6719 | 67.19% |
| CYP3A4 substrate | + | 0.6435 | 64.35% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8521 | 85.21% |
| CYP3A4 inhibition | - | 0.7272 | 72.72% |
| CYP2C9 inhibition | - | 0.8032 | 80.32% |
| CYP2C19 inhibition | + | 0.5990 | 59.90% |
| CYP2D6 inhibition | - | 0.9171 | 91.71% |
| CYP1A2 inhibition | - | 0.5359 | 53.59% |
| CYP2C8 inhibition | - | 0.5827 | 58.27% |
| CYP inhibitory promiscuity | - | 0.8269 | 82.69% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5363 | 53.63% |
| Eye corrosion | - | 0.9675 | 96.75% |
| Eye irritation | - | 0.7729 | 77.29% |
| Skin irritation | - | 0.5856 | 58.56% |
| Skin corrosion | - | 0.9390 | 93.90% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6949 | 69.49% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | + | 0.5319 | 53.19% |
| Respiratory toxicity | - | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7417 | 74.17% |
| Acute Oral Toxicity (c) | III | 0.6779 | 67.79% |
| Estrogen receptor binding | + | 0.7137 | 71.37% |
| Androgen receptor binding | + | 0.6140 | 61.40% |
| Thyroid receptor binding | + | 0.6197 | 61.97% |
| Glucocorticoid receptor binding | + | 0.7134 | 71.34% |
| Aromatase binding | - | 0.4912 | 49.12% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6455 | 64.55% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.80% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.98% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.23% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.14% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.29% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.60% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.22% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.76% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.71% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.43% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.75% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.25% | 97.14% |
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 | 162929622 |
| LOTUS | LTS0254217 |
| wikiData | Q104977406 |