Drechslerine F
| Internal ID | 55fdb1b2-0626-4842-9b45-07d60e5a4b88 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1R,2S,6R,7S,10R)-7-methyl-10-propan-2-ylspiro[4-oxatricyclo[5.3.1.02,6]undecane-11,2'-oxirane]-3-one |
| SMILES (Canonical) | CC(C)C1CCC2(C3COC(=O)C3C1C24CO4)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2([C@@H]3COC(=O)[C@@H]3[C@@H]1C24CO4)C |
| InChI | InChI=1S/C15H22O3/c1-8(2)9-4-5-14(3)10-6-17-13(16)11(10)12(9)15(14)7-18-15/h8-12H,4-7H2,1-3H3/t9-,10-,11+,12-,14+,15?/m1/s1 |
| InChI Key | JJBCWXWUJWZOKY-XGHDNVSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1R,2S,6R,7S,10R)-7-methyl-10-propan-2-ylspiro[4-oxatricyclo[5.3.1.02,6]undecane-11,2'-oxirane]-3-one |
| (1R,2S,6R,7S,10R)-7-methyl-10-propan-2-ylspiro(4-oxatricyclo(5.3.1.02,6)undecane-11,2'-oxirane)-3-one |
| (1R,2S,6R,7S,10R,11S)-7-methyl-10-propan-2-ylspiro(4-oxatricyclo(5.3.1.02,6)undecane-11,2'-oxirane)-3-one |
| (1R,2S,6R,7S,10R,11S)-7-methyl-10-propan-2-ylspiro[4-oxatricyclo[5.3.1.02,6]undecane-11,2'-oxirane]-3-one |
| RefChem:135791 |
| CHEBI:198479 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | + | 0.7808 | 78.08% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5732 | 57.32% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.9623 | 96.23% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.7442 | 74.42% |
| P-glycoprotein inhibitior | - | 0.8362 | 83.62% |
| P-glycoprotein substrate | - | 0.7662 | 76.62% |
| CYP3A4 substrate | + | 0.5626 | 56.26% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8407 | 84.07% |
| CYP3A4 inhibition | - | 0.9507 | 95.07% |
| CYP2C9 inhibition | - | 0.7388 | 73.88% |
| CYP2C19 inhibition | - | 0.6343 | 63.43% |
| CYP2D6 inhibition | - | 0.8934 | 89.34% |
| CYP1A2 inhibition | - | 0.7438 | 74.38% |
| CYP2C8 inhibition | - | 0.8941 | 89.41% |
| CYP inhibitory promiscuity | - | 0.9610 | 96.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | - | 0.7016 | 70.16% |
| Skin irritation | - | 0.7866 | 78.66% |
| Skin corrosion | - | 0.9350 | 93.50% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6969 | 69.69% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.6768 | 67.68% |
| skin sensitisation | - | 0.6902 | 69.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.8533 | 85.33% |
| Acute Oral Toxicity (c) | III | 0.5439 | 54.39% |
| Estrogen receptor binding | + | 0.8009 | 80.09% |
| Androgen receptor binding | + | 0.7806 | 78.06% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.5534 | 55.34% |
| Aromatase binding | - | 0.7219 | 72.19% |
| PPAR gamma | - | 0.6880 | 68.80% |
| Honey bee toxicity | - | 0.7357 | 73.57% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.72% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.77% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.76% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.64% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.10% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.03% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.00% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.92% | 96.77% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.47% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.04% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.79% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.25% | 96.09% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.83% | 95.71% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.40% | 95.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.25% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.97% | 89.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.90% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.34% | 96.38% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.49% | 94.80% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 80.20% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21635685 |
| LOTUS | LTS0193113 |
| wikiData | Q75059910 |