Dahliane K
| Internal ID | d059e7f2-72ad-44cd-9d25-92d382a6d3e4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (1R,2S,5R,6R,9R)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione |
| SMILES (Canonical) | CC(C)C1CC(=O)C2C1(CCC3(CCC(=O)C4=C3C2OC4)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC(=O)[C@H]2[C@@]1(CC[C@@]3(CCC(=O)C4=C3[C@@H]2OC4)C)C |
| InChI | InChI=1S/C20H28O3/c1-11(2)13-9-15(22)17-18-16-12(10-23-18)14(21)5-6-19(16,3)7-8-20(13,17)4/h11,13,17-18H,5-10H2,1-4H3/t13-,17-,18+,19+,20-/m1/s1 |
| InChI Key | PAENSDUVNMUZGU-DFYPAZAZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.71 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| (1R,2S,5R,6R,9R)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadec-13(16)-ene-3,12-dione |
| (1R,2S,5R,6R,9R)-6,9-dimethyl-5-propan-2-yl-15-oxatetracyclo(7.6.1.02,6.013,16)hexadec-13(16)-ene-3,12-dione |
| RefChem:130753 |
| CHEBI:210582 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9029 | 90.29% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7707 | 77.07% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.9135 | 91.35% |
| OATP1B3 inhibitior | + | 0.9787 | 97.87% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6194 | 61.94% |
| P-glycoprotein inhibitior | - | 0.4417 | 44.17% |
| P-glycoprotein substrate | - | 0.7656 | 76.56% |
| CYP3A4 substrate | + | 0.6120 | 61.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.9286 | 92.86% |
| CYP2C9 inhibition | - | 0.7766 | 77.66% |
| CYP2C19 inhibition | - | 0.8457 | 84.57% |
| CYP2D6 inhibition | - | 0.9415 | 94.15% |
| CYP1A2 inhibition | - | 0.5798 | 57.98% |
| CYP2C8 inhibition | - | 0.8813 | 88.13% |
| CYP inhibitory promiscuity | - | 0.8790 | 87.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5270 | 52.70% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.7858 | 78.58% |
| Skin irritation | - | 0.5664 | 56.64% |
| Skin corrosion | - | 0.9150 | 91.50% |
| Ames mutagenesis | + | 0.5372 | 53.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5156 | 51.56% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.6787 | 67.87% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6297 | 62.97% |
| Acute Oral Toxicity (c) | III | 0.5280 | 52.80% |
| Estrogen receptor binding | + | 0.7245 | 72.45% |
| Androgen receptor binding | + | 0.6229 | 62.29% |
| Thyroid receptor binding | + | 0.6603 | 66.03% |
| Glucocorticoid receptor binding | + | 0.7229 | 72.29% |
| Aromatase binding | - | 0.5798 | 57.98% |
| PPAR gamma | + | 0.6385 | 63.85% |
| Honey bee toxicity | - | 0.6145 | 61.45% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9875 | 98.75% |
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 | 94.73% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.00% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.58% | 96.38% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.13% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.78% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.47% | 96.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.94% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.37% | 100.00% |
| CHEMBL3869 | P50281 | Matrix metalloproteinase 14 | 83.25% | 93.10% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.31% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.94% | 89.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.81% | 98.59% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.35% | 85.11% |
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 | 146683327 |
| LOTUS | LTS0270283 |
| wikiData | Q105204480 |