[(3aS,6E,10E,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-yl]methyl acetate
| Internal ID | f6c7f5e6-037d-4a70-92f8-472204de21af |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | [(3aS,6E,10E,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-yl]methyl acetate |
| SMILES (Canonical) | CC1=CCCC(=CCCC(=CC2C(CC1)C(=C)C(=O)O2)C)COC(=O)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C\CC/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)/COC(=O)C |
| InChI | InChI=1S/C22H30O4/c1-15-7-5-9-19(14-25-18(4)23)10-6-8-16(2)13-21-20(12-11-15)17(3)22(24)26-21/h7,10,13,20-21H,3,5-6,8-9,11-12,14H2,1-2,4H3/b15-7+,16-13+,19-10+/t20-,21+/m0/s1 |
| InChI Key | BQLGBTBCQXLEOZ-QLUXKNHGSA-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 | 2.70 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aS,6E,10E,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/13ad9650-849c-11ee-873d-b169b36160c7.jpg "2D Structure of [(3aS,6E,10E,14E,15aR)-6,14-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.6569 | 65.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6672 | 66.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9120 | 91.20% |
| OATP1B3 inhibitior | + | 0.9108 | 91.08% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7238 | 72.38% |
| P-glycoprotein inhibitior | + | 0.8211 | 82.11% |
| P-glycoprotein substrate | - | 0.8544 | 85.44% |
| CYP3A4 substrate | + | 0.6233 | 62.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8884 | 88.84% |
| CYP3A4 inhibition | - | 0.5447 | 54.47% |
| CYP2C9 inhibition | - | 0.7201 | 72.01% |
| CYP2C19 inhibition | - | 0.6923 | 69.23% |
| CYP2D6 inhibition | - | 0.8617 | 86.17% |
| CYP1A2 inhibition | + | 0.7597 | 75.97% |
| CYP2C8 inhibition | + | 0.5169 | 51.69% |
| CYP inhibitory promiscuity | - | 0.7321 | 73.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6658 | 66.58% |
| Eye corrosion | - | 0.9621 | 96.21% |
| Eye irritation | - | 0.6546 | 65.46% |
| Skin irritation | - | 0.5448 | 54.48% |
| Skin corrosion | - | 0.9551 | 95.51% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6557 | 65.57% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7714 | 77.14% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.5838 | 58.38% |
| Acute Oral Toxicity (c) | III | 0.6712 | 67.12% |
| Estrogen receptor binding | - | 0.6014 | 60.14% |
| Androgen receptor binding | + | 0.5192 | 51.92% |
| Thyroid receptor binding | - | 0.5804 | 58.04% |
| Glucocorticoid receptor binding | + | 0.6486 | 64.86% |
| Aromatase binding | - | 0.6306 | 63.06% |
| PPAR gamma | - | 0.5120 | 51.20% |
| Honey bee toxicity | - | 0.8022 | 80.22% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.16% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.23% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.20% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.47% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.00% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.96% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.93% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.66% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.31% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.93% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162891829 |
| LOTUS | LTS0208792 |
| wikiData | Q104944412 |