(3aR,5Z,10E,14E,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione
| Internal ID | a102eef5-888b-42aa-b919-f0724cb0e62f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (3aR,5Z,10E,14E,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O3/c1-13-6-5-7-14(2)12-19-17(16(4)20(22)23-19)10-9-15(3)18(21)11-8-13/h6,9,12,17,19H,4-5,7-8,10-11H2,1-3H3/b13-6+,14-12+,15-9-/t17-,19-/m1/s1 |
| InChI Key | MWYQRKSBBTVTOQ-CCXUCLJPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O3 |
| Molecular Weight | 314.40 g/mol |
| Exact Mass | 314.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.46 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aR,5Z,10E,14E,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/e73589b0-8636-11ee-9c8e-d5be680ea605.jpg "2D Structure of (3aR,5Z,10E,14E,15aR)-6,10,14-trimethyl-3-methylidene-4,8,9,12,13,15a-hexahydro-3aH-cyclotetradeca[b]furan-2,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9945 | 99.45% |
| Caco-2 | + | 0.7013 | 70.13% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5884 | 58.84% |
| OATP2B1 inhibitior | - | 0.8593 | 85.93% |
| OATP1B1 inhibitior | + | 0.9292 | 92.92% |
| OATP1B3 inhibitior | + | 0.8833 | 88.33% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4741 | 47.41% |
| P-glycoprotein inhibitior | - | 0.5832 | 58.32% |
| P-glycoprotein substrate | - | 0.8863 | 88.63% |
| CYP3A4 substrate | + | 0.5570 | 55.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8968 | 89.68% |
| CYP3A4 inhibition | - | 0.7671 | 76.71% |
| CYP2C9 inhibition | - | 0.9226 | 92.26% |
| CYP2C19 inhibition | - | 0.7638 | 76.38% |
| CYP2D6 inhibition | - | 0.9494 | 94.94% |
| CYP1A2 inhibition | + | 0.7523 | 75.23% |
| CYP2C8 inhibition | - | 0.6892 | 68.92% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9393 | 93.93% |
| Eye irritation | - | 0.7742 | 77.42% |
| Skin irritation | + | 0.5345 | 53.45% |
| Skin corrosion | - | 0.9202 | 92.02% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6983 | 69.83% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.5931 | 59.31% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | - | 0.6607 | 66.07% |
| Androgen receptor binding | - | 0.5486 | 54.86% |
| Thyroid receptor binding | - | 0.6662 | 66.62% |
| Glucocorticoid receptor binding | - | 0.5452 | 54.52% |
| Aromatase binding | - | 0.7125 | 71.25% |
| PPAR gamma | - | 0.5568 | 55.68% |
| Honey bee toxicity | - | 0.7786 | 77.86% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9932 | 99.32% |
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 | 93.93% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.50% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.05% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.91% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.01% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163191168 |
| LOTUS | LTS0265757 |
| wikiData | Q105173884 |