[(3aS,5R,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate
| Internal ID | b37fb945-2e14-40bf-a5b9-014a73053a4c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aS,5R,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate |
| SMILES (Canonical) | CC1=CCCC(=CC2C(CC(C(=CCC1)C)OC(=O)C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@H]2[C@@H](C[C@H](/C(=C/CC1)/C)OC(=O)C)C(=C)C(=O)O2)/C |
| InChI | InChI=1S/C22H30O4/c1-14-8-6-10-15(2)12-21-19(17(4)22(24)26-21)13-20(25-18(5)23)16(3)11-7-9-14/h8,11-12,19-21H,4,6-7,9-10,13H2,1-3,5H3/b14-8+,15-12+,16-11+/t19-,20+,21-/m0/s1 |
| InChI Key | XCKMFLVWQFOPHR-WJJCRATMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(3aS,5R,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/cfbc85a0-85bd-11ee-84af-d335ad9d6e44.jpg "2D Structure of [(3aS,5R,6E,10E,14E,15aS)-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-5-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.7375 | 73.75% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6278 | 62.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.8358 | 83.58% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | + | 0.7784 | 77.84% |
| P-glycoprotein substrate | - | 0.8470 | 84.70% |
| CYP3A4 substrate | + | 0.6000 | 60.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.6657 | 66.57% |
| CYP2C9 inhibition | - | 0.8872 | 88.72% |
| CYP2C19 inhibition | - | 0.7633 | 76.33% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | + | 0.6801 | 68.01% |
| CYP2C8 inhibition | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | - | 0.9063 | 90.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6718 | 67.18% |
| Eye corrosion | - | 0.9567 | 95.67% |
| Eye irritation | - | 0.8766 | 87.66% |
| Skin irritation | - | 0.5522 | 55.22% |
| Skin corrosion | - | 0.9448 | 94.48% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8190 | 81.90% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7500 | 75.00% |
| skin sensitisation | - | 0.7320 | 73.20% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5312 | 53.12% |
| Acute Oral Toxicity (c) | III | 0.5982 | 59.82% |
| Estrogen receptor binding | + | 0.5596 | 55.96% |
| Androgen receptor binding | - | 0.5728 | 57.28% |
| Thyroid receptor binding | - | 0.5051 | 50.51% |
| Glucocorticoid receptor binding | - | 0.4636 | 46.36% |
| Aromatase binding | - | 0.7072 | 70.72% |
| PPAR gamma | + | 0.6146 | 61.46% |
| Honey bee toxicity | - | 0.7132 | 71.32% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.05% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.94% | 91.11% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.39% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.14% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.51% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.87% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.19% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.03% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.75% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.99% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 80.05% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162913156 |
| LOTUS | LTS0205108 |
| wikiData | Q105325204 |