Durgamone
| Internal ID | baa36ada-a9c7-4aa0-b572-600beaa3035e |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans |
| IUPAC Name | (2R,4aS,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,7,8,8a-hexahydro-2H-chromen-6-one |
| SMILES (Canonical) | CC12CCC(OC1CCC(=O)C2)C(C)(C)O |
| SMILES (Isomeric) | C[C@@]12CC[C@@H](O[C@H]1CCC(=O)C2)C(C)(C)O |
| InChI | InChI=1S/C13H22O3/c1-12(2,15)10-6-7-13(3)8-9(14)4-5-11(13)16-10/h10-11,15H,4-8H2,1-3H3/t10-,11+,13+/m1/s1 |
| InChI Key | KAYPVDMYTBBFGJ-MDZLAQPJSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H22O3 |
| Molecular Weight | 226.31 g/mol |
| Exact Mass | 226.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 2.06 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (2R,4aS,8aS)-2-(2-hydroxypropan-2-yl)-4a-methyl-3,4,5,7,8,8a-hexahydro-2H-chromen-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.7891 | 78.91% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7624 | 76.24% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein substrate | - | 0.9301 | 93.01% |
| CYP3A4 substrate | + | 0.5291 | 52.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7834 | 78.34% |
| CYP3A4 inhibition | - | 0.9003 | 90.03% |
| CYP2C9 inhibition | - | 0.7949 | 79.49% |
| CYP2C19 inhibition | - | 0.7901 | 79.01% |
| CYP2D6 inhibition | - | 0.9549 | 95.49% |
| CYP1A2 inhibition | - | 0.7651 | 76.51% |
| CYP2C8 inhibition | - | 0.9153 | 91.53% |
| CYP inhibitory promiscuity | - | 0.9779 | 97.79% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6889 | 68.89% |
| Eye corrosion | - | 0.9775 | 97.75% |
| Eye irritation | - | 0.5586 | 55.86% |
| Skin irritation | - | 0.6305 | 63.05% |
| Skin corrosion | - | 0.9045 | 90.45% |
| Ames mutagenesis | - | 0.7191 | 71.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6002 | 60.02% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6060 | 60.60% |
| skin sensitisation | - | 0.6617 | 66.17% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5590 | 55.90% |
| Acute Oral Toxicity (c) | III | 0.7847 | 78.47% |
| Estrogen receptor binding | - | 0.7265 | 72.65% |
| Androgen receptor binding | - | 0.8308 | 83.08% |
| Thyroid receptor binding | - | 0.5904 | 59.04% |
| Glucocorticoid receptor binding | - | 0.6706 | 67.06% |
| Aromatase binding | - | 0.7796 | 77.96% |
| PPAR gamma | - | 0.6217 | 62.17% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8306 | 83.06% |
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 | 97.52% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.15% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.48% | 93.04% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.44% | 96.77% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.11% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.38% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.82% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.22% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.32% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.35% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.16% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.02% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.93% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.52% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.89% | 95.89% |
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 | 15513428 |
| LOTUS | LTS0161267 |
| wikiData | Q105138038 |