Guignardone M
| Internal ID | 244eeacd-7116-4d7c-8825-a572993eb14e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 2-[(1S,4R,7R,8S,12R)-12-hydroxy-4-methyl-11-oxo-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-7-yl]prop-2-enyl acetate |
| SMILES (Canonical) | CC(=O)OCC(=C)C1CCC2(C1CC3=C(O2)C4CC(C3=O)(CO4)O)C |
| SMILES (Isomeric) | CC(=O)OCC(=C)[C@@H]1CC[C@@]2([C@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C |
| InChI | InChI=1S/C19H24O6/c1-10(8-23-11(2)20)12-4-5-18(3)14(12)6-13-16(25-18)15-7-19(22,9-24-15)17(13)21/h12,14-15,22H,1,4-9H2,2-3H3/t12-,14-,15-,18+,19+/m0/s1 |
| InChI Key | SNZSZUZAZMJWIW-HODQNMRISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H24O6 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.67 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| CHEMBL3752570 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9480 | 94.80% |
| Caco-2 | + | 0.5708 | 57.08% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8207 | 82.07% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8935 | 89.35% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5370 | 53.70% |
| BSEP inhibitior | - | 0.7350 | 73.50% |
| P-glycoprotein inhibitior | - | 0.6551 | 65.51% |
| P-glycoprotein substrate | - | 0.6545 | 65.45% |
| CYP3A4 substrate | + | 0.6629 | 66.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8952 | 89.52% |
| CYP3A4 inhibition | - | 0.7473 | 74.73% |
| CYP2C9 inhibition | - | 0.8812 | 88.12% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9368 | 93.68% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | + | 0.5244 | 52.44% |
| CYP inhibitory promiscuity | - | 0.9365 | 93.65% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5080 | 50.80% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.8511 | 85.11% |
| Skin irritation | + | 0.5704 | 57.04% |
| Skin corrosion | - | 0.9203 | 92.03% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3617 | 36.17% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5516 | 55.16% |
| skin sensitisation | - | 0.8853 | 88.53% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8597 | 85.97% |
| Acute Oral Toxicity (c) | I | 0.4338 | 43.38% |
| Estrogen receptor binding | + | 0.8023 | 80.23% |
| Androgen receptor binding | + | 0.6223 | 62.23% |
| Thyroid receptor binding | + | 0.6503 | 65.03% |
| Glucocorticoid receptor binding | + | 0.8818 | 88.18% |
| Aromatase binding | - | 0.4889 | 48.89% |
| PPAR gamma | - | 0.5796 | 57.96% |
| Honey bee toxicity | - | 0.7967 | 79.67% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9892 | 98.92% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.43% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.75% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.73% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.92% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.66% | 89.05% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.14% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.09% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.83% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.98% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.73% | 96.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.22% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.38% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.37% | 91.19% |
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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| PubChem | 127035632 |
| LOTUS | LTS0161432 |
| wikiData | Q77567887 |