N-[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]formamide
| Internal ID | 0391abf5-c783-4782-bd7e-d94d4c42c7fb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | N-[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]formamide |
| SMILES (Canonical) | CC1CCCC2(C1C(C(CC2)C(=C)C)NC=O)C |
| SMILES (Isomeric) | C[C@@H]1CCC[C@]2([C@H]1[C@H]([C@@H](CC2)C(=C)C)NC=O)C |
| InChI | InChI=1S/C16H27NO/c1-11(2)13-7-9-16(4)8-5-6-12(3)14(16)15(13)17-10-18/h10,12-15H,1,5-9H2,2-4H3,(H,17,18)/t12-,13+,14-,15+,16-/m1/s1 |
| InChI Key | SCDYNLKSAWFNMO-DGADGQDISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO |
| Molecular Weight | 249.39 g/mol |
| Exact Mass | 249.209264485 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 3.53 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of N-[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]formamide](https://plantaedb.com/storage/docs/compounds/2023/11/17adeb30-882f-11ee-b5be-0deb23a87d18.jpg "2D Structure of N-[(1S,2S,4aR,8R,8aS)-4a,8-dimethyl-2-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]formamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.7340 | 73.40% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4321 | 43.21% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.9021 | 90.21% |
| OATP1B3 inhibitior | + | 0.8917 | 89.17% |
| MATE1 inhibitior | - | 0.8886 | 88.86% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8177 | 81.77% |
| P-glycoprotein inhibitior | - | 0.9088 | 90.88% |
| P-glycoprotein substrate | - | 0.7799 | 77.99% |
| CYP3A4 substrate | + | 0.5825 | 58.25% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.5134 | 51.34% |
| CYP2C9 inhibition | + | 0.5386 | 53.86% |
| CYP2C19 inhibition | + | 0.5833 | 58.33% |
| CYP2D6 inhibition | - | 0.8775 | 87.75% |
| CYP1A2 inhibition | - | 0.8100 | 81.00% |
| CYP2C8 inhibition | - | 0.7710 | 77.10% |
| CYP inhibitory promiscuity | + | 0.7284 | 72.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5524 | 55.24% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9699 | 96.99% |
| Skin irritation | - | 0.7243 | 72.43% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3816 | 38.16% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5863 | 58.63% |
| skin sensitisation | - | 0.6888 | 68.88% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.4825 | 48.25% |
| Acute Oral Toxicity (c) | III | 0.6248 | 62.48% |
| Estrogen receptor binding | - | 0.5380 | 53.80% |
| Androgen receptor binding | + | 0.5347 | 53.47% |
| Thyroid receptor binding | - | 0.5226 | 52.26% |
| Glucocorticoid receptor binding | + | 0.6123 | 61.23% |
| Aromatase binding | - | 0.5955 | 59.55% |
| PPAR gamma | - | 0.7065 | 70.65% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 92.01% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.46% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.24% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.66% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.35% | 98.95% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.10% | 95.71% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.45% | 96.61% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.28% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.15% | 96.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.97% | 95.50% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.21% | 98.99% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.90% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.80% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.78% | 97.93% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.55% | 95.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.20% | 95.56% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.45% | 95.58% |
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 | 23425180 |
| LOTUS | LTS0266373 |
| wikiData | Q105250045 |