3-(2-but-2-en-2-yl-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl)-5-(2-methylpropylidene)pyrrol-2-one
| Internal ID | 19655ea6-5078-4089-be8a-acad7b0fdb5d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3-(2-but-2-en-2-yl-3,4a,6-trimethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carbonyl)-5-(2-methylpropylidene)pyrrol-2-one |
| SMILES (Canonical) | CC=C(C)C1C(C2CCC(CC2(C=C1C)C)C)C(=O)C3=CC(=CC(C)C)NC3=O |
| SMILES (Isomeric) | CC=C(C)C1C(C2CCC(CC2(C=C1C)C)C)C(=O)C3=CC(=CC(C)C)NC3=O |
| InChI | InChI=1S/C26H37NO2/c1-8-17(5)22-18(6)14-26(7)13-16(4)9-10-21(26)23(22)24(28)20-12-19(11-15(2)3)27-25(20)29/h8,11-12,14-16,21-23H,9-10,13H2,1-7H3,(H,27,29) |
| InChI Key | TXVWNUBEANXHMB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H37NO2 |
| Molecular Weight | 395.60 g/mol |
| Exact Mass | 395.282429423 g/mol |
| Topological Polar Surface Area (TPSA) | 46.20 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6852 | 68.52% |
| Blood Brain Barrier | + | 0.8379 | 83.79% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5284 | 52.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9374 | 93.74% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8688 | 86.88% |
| P-glycoprotein inhibitior | + | 0.6958 | 69.58% |
| P-glycoprotein substrate | + | 0.5715 | 57.15% |
| CYP3A4 substrate | + | 0.6589 | 65.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8888 | 88.88% |
| CYP3A4 inhibition | - | 0.9208 | 92.08% |
| CYP2C9 inhibition | + | 0.5636 | 56.36% |
| CYP2C19 inhibition | + | 0.6247 | 62.47% |
| CYP2D6 inhibition | - | 0.8799 | 87.99% |
| CYP1A2 inhibition | + | 0.5182 | 51.82% |
| CYP2C8 inhibition | - | 0.7916 | 79.16% |
| CYP inhibitory promiscuity | + | 0.6562 | 65.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4495 | 44.95% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8943 | 89.43% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7657 | 76.57% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6386 | 63.86% |
| Acute Oral Toxicity (c) | III | 0.5640 | 56.40% |
| Estrogen receptor binding | + | 0.6973 | 69.73% |
| Androgen receptor binding | + | 0.7143 | 71.43% |
| Thyroid receptor binding | + | 0.6318 | 63.18% |
| Glucocorticoid receptor binding | + | 0.7332 | 73.32% |
| Aromatase binding | + | 0.5979 | 59.79% |
| PPAR gamma | + | 0.7476 | 74.76% |
| Honey bee toxicity | - | 0.8289 | 82.89% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9685 | 96.85% |
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 | 96.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.09% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.27% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.46% | 95.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.23% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.68% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.25% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.37% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.43% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.87% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.77% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.61% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.38% | 93.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.72% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.54% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.88% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.08% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.94% | 93.56% |
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 | 74072395 |
| LOTUS | LTS0141088 |
| wikiData | Q104197935 |