(3aS,5E,10E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one
| Internal ID | 08cc6c23-2f3c-4507-9317-83783f7e786a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones > Cembranolides |
| IUPAC Name | (3aS,5E,10E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one |
| SMILES (Canonical) | CC1=CCC=C(CC2C(CC=C(CCC1)C)C(=C)C(=O)O2)C |
| SMILES (Isomeric) | C/C/1=C\C/C=C(/C[C@H]2[C@@H](C/C=C(/CCC1)\C)C(=C)C(=O)O2)\C |
| InChI | InChI=1S/C20H28O2/c1-14-7-5-9-15(2)11-12-18-17(4)20(21)22-19(18)13-16(3)10-6-8-14/h8,10-11,18-19H,4-7,9,12-13H2,1-3H3/b14-8+,15-11+,16-10+/t18-,19-/m0/s1 |
| InChI Key | PIHHUFNXHPXEQX-OJJOMRAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O2 |
| Molecular Weight | 300.40 g/mol |
| Exact Mass | 300.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 5.28 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (3aS,5E,10E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4f546be0-80dc-11ee-be7e-f179780cb144.jpg "2D Structure of (3aS,5E,10E,13E,15aS)-6,10,14-trimethyl-3-methylidene-3a,4,7,8,9,12,15,15a-octahydrocyclotetradeca[b]furan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.8572 | 85.72% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.3608 | 36.08% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9198 | 91.98% |
| OATP1B3 inhibitior | + | 0.8751 | 87.51% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6077 | 60.77% |
| P-glycoprotein inhibitior | - | 0.6007 | 60.07% |
| P-glycoprotein substrate | - | 0.9336 | 93.36% |
| CYP3A4 substrate | + | 0.5115 | 51.15% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8397 | 83.97% |
| CYP3A4 inhibition | - | 0.7238 | 72.38% |
| CYP2C9 inhibition | - | 0.9390 | 93.90% |
| CYP2C19 inhibition | - | 0.5534 | 55.34% |
| CYP2D6 inhibition | - | 0.9520 | 95.20% |
| CYP1A2 inhibition | + | 0.8025 | 80.25% |
| CYP2C8 inhibition | - | 0.7768 | 77.68% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5890 | 58.90% |
| Eye corrosion | - | 0.9225 | 92.25% |
| Eye irritation | - | 0.8113 | 81.13% |
| Skin irritation | + | 0.5361 | 53.61% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8204 | 82.04% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.5411 | 54.11% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7753 | 77.53% |
| Acute Oral Toxicity (c) | III | 0.6893 | 68.93% |
| Estrogen receptor binding | - | 0.6765 | 67.65% |
| Androgen receptor binding | - | 0.5673 | 56.73% |
| Thyroid receptor binding | - | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.5950 | 59.50% |
| Aromatase binding | - | 0.6843 | 68.43% |
| PPAR gamma | - | 0.5314 | 53.14% |
| Honey bee toxicity | - | 0.8461 | 84.61% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.31% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.65% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.21% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.32% | 86.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 83.24% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.02% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.42% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.76% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162910364 |
| LOTUS | LTS0136482 |
| wikiData | Q105209522 |