3-(2-but-2-en-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-butoxy-5-methyl-1H-pyrrol-2-one
| Internal ID | 84469233-f481-4ac3-a959-41ad6cefd808 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-(2-but-2-en-2-yl-3,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl)-5-butoxy-5-methyl-1H-pyrrol-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO3/c1-8-10-11-31-27(7)15-21(26(30)28-27)25(29)24-22(17(4)9-2)19(6)14-20-13-16(3)12-18(5)23(20)24/h9,14-16,18,20,22-24H,8,10-13H2,1-7H3,(H,28,30) |
| InChI Key | LWSFRBCBNLKKFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H41NO3 |
| Molecular Weight | 427.60 g/mol |
| Exact Mass | 427.30864417 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5311 | 53.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7290 | 72.90% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8123 | 81.23% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8341 | 83.41% |
| P-glycoprotein inhibitior | + | 0.7867 | 78.67% |
| P-glycoprotein substrate | + | 0.6902 | 69.02% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8782 | 87.82% |
| CYP3A4 inhibition | - | 0.5709 | 57.09% |
| CYP2C9 inhibition | - | 0.5446 | 54.46% |
| CYP2C19 inhibition | + | 0.5248 | 52.48% |
| CYP2D6 inhibition | - | 0.9155 | 91.55% |
| CYP1A2 inhibition | - | 0.5127 | 51.27% |
| CYP2C8 inhibition | + | 0.5370 | 53.70% |
| CYP inhibitory promiscuity | + | 0.8076 | 80.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5553 | 55.53% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | - | 0.7627 | 76.27% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8206 | 82.06% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5965 | 59.65% |
| skin sensitisation | - | 0.8610 | 86.10% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6482 | 64.82% |
| Acute Oral Toxicity (c) | III | 0.5878 | 58.78% |
| Estrogen receptor binding | + | 0.6244 | 62.44% |
| Androgen receptor binding | + | 0.7482 | 74.82% |
| Thyroid receptor binding | + | 0.5694 | 56.94% |
| Glucocorticoid receptor binding | + | 0.7283 | 72.83% |
| Aromatase binding | + | 0.6078 | 60.78% |
| PPAR gamma | + | 0.5799 | 57.99% |
| Honey bee toxicity | - | 0.8619 | 86.19% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9584 | 95.84% |
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 | 98.65% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.06% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.04% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 93.32% | 94.80% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.67% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.16% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.86% | 97.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.86% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.97% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.78% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.95% | 99.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.80% | 98.59% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.94% | 90.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.90% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.99% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.77% | 100.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.11% | 93.31% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.08% | 96.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.66% | 82.69% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.49% | 91.24% |
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 | 73836910 |
| LOTUS | LTS0001905 |
| wikiData | Q104171401 |