N-Formyl-7-amino-11-cycloamphilectene
| Internal ID | cfafdfea-ad36-4988-b50c-e2c541e93f43 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Secondary carboxylic acid amides |
| IUPAC Name | N-[(1S,3aR,4S,5aS,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-yl]formamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H33NO/c1-13-9-15-11-20(2,3)10-14-5-6-17-19(18(14)15)16(13)7-8-21(17,4)22-12-23/h12-13,15-17,19H,5-11H2,1-4H3,(H,22,23)/t13-,15-,16+,17+,19+,21-/m0/s1 |
| InChI Key | SYYCXXTWCFHRJV-KEUOQOBASA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H33NO |
| Molecular Weight | 315.50 g/mol |
| Exact Mass | 315.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| N-[(1S,3aR,4S,5aS,10aR,10bR)-1,4,7,7-tetramethyl-2,3,3a,4,5,5a,6,8,9,10,10a,10b-dodecahydropyren-1-yl]formamide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7723 | 77.23% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5011 | 50.11% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8681 | 86.81% |
| OATP1B3 inhibitior | + | 0.9278 | 92.78% |
| MATE1 inhibitior | - | 0.8886 | 88.86% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.6473 | 64.73% |
| P-glycoprotein inhibitior | - | 0.6129 | 61.29% |
| P-glycoprotein substrate | - | 0.5374 | 53.74% |
| CYP3A4 substrate | + | 0.6621 | 66.21% |
| CYP2C9 substrate | - | 0.5888 | 58.88% |
| CYP2D6 substrate | - | 0.8443 | 84.43% |
| CYP3A4 inhibition | - | 0.9128 | 91.28% |
| CYP2C9 inhibition | + | 0.5432 | 54.32% |
| CYP2C19 inhibition | + | 0.5501 | 55.01% |
| CYP2D6 inhibition | - | 0.8929 | 89.29% |
| CYP1A2 inhibition | - | 0.8323 | 83.23% |
| CYP2C8 inhibition | + | 0.4774 | 47.74% |
| CYP inhibitory promiscuity | + | 0.6944 | 69.44% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6126 | 61.26% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | - | 0.7189 | 71.89% |
| Skin corrosion | - | 0.8902 | 89.02% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8018 | 80.18% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5339 | 53.39% |
| skin sensitisation | - | 0.7309 | 73.09% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.6690 | 66.90% |
| Estrogen receptor binding | + | 0.7143 | 71.43% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | + | 0.6893 | 68.93% |
| Glucocorticoid receptor binding | + | 0.5676 | 56.76% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.5457 | 54.57% |
| Honey bee toxicity | - | 0.7759 | 77.59% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.53% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.82% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.84% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.00% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.99% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.35% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 86.41% | 95.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.14% | 95.58% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.13% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.15% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.22% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.68% | 97.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.96% | 100.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.50% | 89.34% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.49% | 95.89% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 80.21% | 98.57% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.04% | 96.33% |
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 | 10935976 |
| LOTUS | LTS0140112 |
| wikiData | Q105263864 |