(1S,4S,7S,8S,11S,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one
| Internal ID | 1268bcf2-b177-49c6-964a-1e4cc945454c |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives |
| IUPAC Name | (1S,4S,7S,8S,11S,12R,13S)-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| SMILES (Canonical) | CC(C)C1C2C3CCC4C3(C(C1OC2=O)N(C4)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1[C@@H]2[C@@H]3CC[C@H]4[C@@]3([C@@H]([C@H]1OC2=O)N(C4)C)C |
| InChI | InChI=1S/C16H25NO2/c1-8(2)11-12-10-6-5-9-7-17(4)14(16(9,10)3)13(11)19-15(12)18/h8-14H,5-7H2,1-4H3/t9-,10+,11+,12+,13+,14-,16+/m1/s1 |
| InChI Key | RYAHJFGVOCZDEI-HJRIULOKSA-N |
| Popularity | 45 references in papers |
| Molecular Formula | C16H25NO2 |
| Molecular Weight | 263.37 g/mol |
| Exact Mass | 263.188529040 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.16 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Dendroban-12-one |
| (1S,4S,7S,8S,11S,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one |
| A9N9FB9DPG |
| NSC 607862 |
| 12-Oxodendrobane |
| UNII-A9N9FB9DPG |
| DTXSID70896917 |
![2D Structure of (1S,4S,7S,8S,11S,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one](https://plantaedb.com/storage/docs/compounds/2023/07/e9d6f170-24f9-11ee-816f-47f00a9517e7.jpg "2D Structure of (1S,4S,7S,8S,11S,12R,13S)-2,12-Dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecan-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9131 | 91.31% |
| Caco-2 | + | 0.8454 | 84.54% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5850 | 58.50% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9442 | 94.42% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9518 | 95.18% |
| P-glycoprotein inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein substrate | - | 0.5367 | 53.67% |
| CYP3A4 substrate | + | 0.6183 | 61.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3541 | 35.41% |
| CYP3A4 inhibition | - | 0.8728 | 87.28% |
| CYP2C9 inhibition | - | 0.8979 | 89.79% |
| CYP2C19 inhibition | - | 0.7951 | 79.51% |
| CYP2D6 inhibition | - | 0.8423 | 84.23% |
| CYP1A2 inhibition | - | 0.7401 | 74.01% |
| CYP2C8 inhibition | - | 0.9816 | 98.16% |
| CYP inhibitory promiscuity | - | 0.9609 | 96.09% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.9782 | 97.82% |
| Eye irritation | - | 0.9717 | 97.17% |
| Skin irritation | - | 0.7685 | 76.85% |
| Skin corrosion | - | 0.8101 | 81.01% |
| Ames mutagenesis | - | 0.6601 | 66.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5171 | 51.71% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.7855 | 78.55% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4518 | 45.18% |
| Acute Oral Toxicity (c) | III | 0.6412 | 64.12% |
| Estrogen receptor binding | + | 0.6052 | 60.52% |
| Androgen receptor binding | - | 0.5230 | 52.30% |
| Thyroid receptor binding | + | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | - | 0.5201 | 52.01% |
| Aromatase binding | - | 0.7420 | 74.20% |
| PPAR gamma | - | 0.7239 | 72.39% |
| Honey bee toxicity | - | 0.8369 | 83.69% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.6782 | 67.82% |
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 | 95.04% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.38% | 93.40% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.13% | 96.77% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.01% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.30% | 95.56% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 86.34% | 85.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.58% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.21% | 93.67% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.14% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.94% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.19% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.37% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.31% | 93.04% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.29% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.21% | 94.78% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.98% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.36% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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