(3aS,6E,10S,11E,14E,15aR)-10-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,8,9,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one
| Internal ID | 5e1be05f-9996-4a72-a2b2-dd6f7996c189 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (3aS,6E,10S,11E,14E,15aR)-10-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,8,9,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one |
| SMILES (Canonical) | CC1=CCCC(C=CCC(=CC2C(CC1)C(=C)C(=O)O2)C)(C)O |
| SMILES (Isomeric) | C/C/1=C\CC[C@](/C=C/C/C(=C/[C@@H]2[C@@H](CC1)C(=C)C(=O)O2)/C)(C)O |
| InChI | InChI=1S/C20H28O3/c1-14-7-5-11-20(4,22)12-6-8-15(2)13-18-17(10-9-14)16(3)19(21)23-18/h6-7,12-13,17-18,22H,3,5,8-11H2,1-2,4H3/b12-6+,14-7+,15-13+/t17-,18+,20-/m0/s1 |
| InChI Key | ZTULQXRZMLCWON-PNLWABSISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 4.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aS,6E,10S,11E,14E,15aR)-10-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,8,9,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5a1bf470-82a9-11ee-a9f6-c975bde077c5.jpg "2D Structure of (3aS,6E,10S,11E,14E,15aR)-10-hydroxy-6,10,14-trimethyl-3-methylidene-4,5,8,9,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.7328 | 73.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6388 | 63.88% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9106 | 91.06% |
| OATP1B3 inhibitior | + | 0.8809 | 88.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.5791 | 57.91% |
| P-glycoprotein inhibitior | - | 0.6706 | 67.06% |
| P-glycoprotein substrate | - | 0.8335 | 83.35% |
| CYP3A4 substrate | + | 0.6439 | 64.39% |
| CYP2C9 substrate | - | 0.8223 | 82.23% |
| CYP2D6 substrate | - | 0.8552 | 85.52% |
| CYP3A4 inhibition | - | 0.6289 | 62.89% |
| CYP2C9 inhibition | - | 0.8529 | 85.29% |
| CYP2C19 inhibition | - | 0.7512 | 75.12% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | + | 0.5812 | 58.12% |
| CYP2C8 inhibition | - | 0.5601 | 56.01% |
| CYP inhibitory promiscuity | - | 0.9453 | 94.53% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5686 | 56.86% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.7182 | 71.82% |
| Skin irritation | + | 0.6326 | 63.26% |
| Skin corrosion | - | 0.9125 | 91.25% |
| Ames mutagenesis | - | 0.8470 | 84.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6529 | 65.29% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.6531 | 65.31% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6155 | 61.55% |
| Acute Oral Toxicity (c) | III | 0.5167 | 51.67% |
| Estrogen receptor binding | - | 0.5573 | 55.73% |
| Androgen receptor binding | - | 0.5704 | 57.04% |
| Thyroid receptor binding | + | 0.6740 | 67.40% |
| Glucocorticoid receptor binding | + | 0.7318 | 73.18% |
| Aromatase binding | - | 0.5811 | 58.11% |
| PPAR gamma | + | 0.6315 | 63.15% |
| Honey bee toxicity | - | 0.8469 | 84.69% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9820 | 98.20% |
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 | 95.13% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.42% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.76% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.96% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.42% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.39% | 95.89% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.82% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163022366 |
| LOTUS | LTS0227439 |
| wikiData | Q105383227 |