(1R,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione
| Internal ID | c185fb58-08f3-4003-ac8c-da644507adac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione |
| SMILES (Canonical) | CC(C)C1C2C3CCC(C3(C(=O)C1OC2=O)C)CN(C)C |
| SMILES (Isomeric) | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@@H]([C@@]3(C(=O)[C@@H]1OC2=O)C)CN(C)C |
| InChI | InChI=1S/C17H27NO3/c1-9(2)12-13-11-7-6-10(8-18(4)5)17(11,3)15(19)14(12)21-16(13)20/h9-14H,6-8H2,1-5H3/t10-,11+,12+,13-,14-,17+/m1/s1 |
| InChI Key | MAEQVSBPCIMMJF-AEMQQVFBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H27NO3 |
| Molecular Weight | 293.40 g/mol |
| Exact Mass | 293.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione](https://plantaedb.com/storage/docs/compounds/2023/07/a2bc6e70-2620-11ee-b409-87f66a8196b3.jpg "2D Structure of (1R,2S,5S,6R,8R,11S)-5-[(dimethylamino)methyl]-6-methyl-11-propan-2-yl-9-oxatricyclo[6.2.1.02,6]undecane-7,10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9150 | 91.50% |
| Caco-2 | + | 0.7033 | 70.33% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4865 | 48.65% |
| OATP2B1 inhibitior | - | 0.8521 | 85.21% |
| OATP1B1 inhibitior | + | 0.9024 | 90.24% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9525 | 95.25% |
| P-glycoprotein inhibitior | - | 0.7478 | 74.78% |
| P-glycoprotein substrate | - | 0.6455 | 64.55% |
| CYP3A4 substrate | + | 0.6407 | 64.07% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6838 | 68.38% |
| CYP3A4 inhibition | - | 0.7248 | 72.48% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.8623 | 86.23% |
| CYP2D6 inhibition | - | 0.8629 | 86.29% |
| CYP1A2 inhibition | - | 0.6558 | 65.58% |
| CYP2C8 inhibition | - | 0.9580 | 95.80% |
| CYP inhibitory promiscuity | - | 0.9581 | 95.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6657 | 66.57% |
| Eye corrosion | - | 0.9813 | 98.13% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.7419 | 74.19% |
| Skin corrosion | - | 0.8448 | 84.48% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5351 | 53.51% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.8063 | 80.63% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5984 | 59.84% |
| Acute Oral Toxicity (c) | III | 0.6700 | 67.00% |
| Estrogen receptor binding | + | 0.7759 | 77.59% |
| Androgen receptor binding | - | 0.5835 | 58.35% |
| Thyroid receptor binding | + | 0.6618 | 66.18% |
| Glucocorticoid receptor binding | + | 0.6356 | 63.56% |
| Aromatase binding | - | 0.7749 | 77.49% |
| PPAR gamma | - | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.8003 | 80.03% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9243 | 92.43% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.18% | 97.25% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 92.17% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.08% | 91.11% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.71% | 85.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.56% | 97.14% |
| CHEMBL4072 | P07858 | Cathepsin B | 83.38% | 93.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.13% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.24% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.87% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.82% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.76% | 83.82% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.31% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.33% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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