3-[(1E,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one
| Internal ID | 038575e6-98d9-41de-bb8a-826806a9308f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[(1E,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O3/c1-18-9-12-22-24(2,3)13-6-14-25(22,4)21(18)11-10-19(16-26)7-5-8-20-15-23(27)28-17-20/h5,7-8,15,22,26H,6,9-14,16-17H2,1-4H3/b8-5+,19-7+/t22-,25+/m0/s1 |
| InChI Key | UCENJOKOBIUQPF-JYSUIHARSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H36O3 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3-[(1E,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/a53f4680-8143-11ee-a497-85f4a55c8568.jpg "2D Structure of 3-[(1E,3E)-6-[(4aS,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-4-(hydroxymethyl)hexa-1,3-dienyl]-2H-furan-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9905 | 99.05% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8403 | 84.03% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.7357 | 73.57% |
| P-glycoprotein substrate | - | 0.6029 | 60.29% |
| CYP3A4 substrate | + | 0.6697 | 66.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9077 | 90.77% |
| CYP3A4 inhibition | - | 0.6543 | 65.43% |
| CYP2C9 inhibition | - | 0.6472 | 64.72% |
| CYP2C19 inhibition | - | 0.6552 | 65.52% |
| CYP2D6 inhibition | - | 0.8898 | 88.98% |
| CYP1A2 inhibition | - | 0.7704 | 77.04% |
| CYP2C8 inhibition | + | 0.5494 | 54.94% |
| CYP inhibitory promiscuity | - | 0.7434 | 74.34% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5907 | 59.07% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8839 | 88.39% |
| Skin irritation | - | 0.6697 | 66.97% |
| Skin corrosion | - | 0.9514 | 95.14% |
| Ames mutagenesis | - | 0.6470 | 64.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8868 | 88.68% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7275 | 72.75% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.6088 | 60.88% |
| Acute Oral Toxicity (c) | III | 0.6467 | 64.67% |
| Estrogen receptor binding | + | 0.8019 | 80.19% |
| Androgen receptor binding | + | 0.7620 | 76.20% |
| Thyroid receptor binding | + | 0.7042 | 70.42% |
| Glucocorticoid receptor binding | + | 0.7380 | 73.80% |
| Aromatase binding | + | 0.7375 | 73.75% |
| PPAR gamma | + | 0.6902 | 69.02% |
| Honey bee toxicity | - | 0.8257 | 82.57% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 96.55% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.33% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.30% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.87% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.50% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.97% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.89% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.44% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.71% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.59% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.62% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.18% | 82.69% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10317885 |
| LOTUS | LTS0259022 |
| wikiData | Q105269847 |