(-)-6-Deoxyoxysporidinone
| Internal ID | 5552b81b-e3a8-41a2-81fc-624a54f93b64 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | 3-[(2S,5R,6R)-6-[(E)-4,6-dimethyloct-2-en-2-yl]-5-methyloxan-2-yl]-4-hydroxy-5-(1-hydroxy-4-oxocyclohexyl)-1-methylpyridin-2-one |
| SMILES (Canonical) | CCC(C)CC(C)C=C(C)C1C(CCC(O1)C2=C(C(=CN(C2=O)C)C3(CCC(=O)CC3)O)O)C |
| SMILES (Isomeric) | CCC(C)CC(C)/C=C(\C)/[C@H]1[C@@H](CC[C@H](O1)C2=C(C(=CN(C2=O)C)C3(CCC(=O)CC3)O)O)C |
| InChI | InChI=1S/C28H43NO5/c1-7-17(2)14-18(3)15-20(5)26-19(4)8-9-23(34-26)24-25(31)22(16-29(6)27(24)32)28(33)12-10-21(30)11-13-28/h15-19,23,26,31,33H,7-14H2,1-6H3/b20-15+/t17?,18?,19-,23+,26-/m1/s1 |
| InChI Key | HCEYJWLXDYOMJQ-ZYZGZXMFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H43NO5 |
| Molecular Weight | 473.60 g/mol |
| Exact Mass | 473.31412347 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 5.30 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9346 | 93.46% |
| Caco-2 | - | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5915 | 59.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8257 | 82.57% |
| OATP1B3 inhibitior | + | 0.9240 | 92.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7822 | 78.22% |
| BSEP inhibitior | + | 0.6699 | 66.99% |
| P-glycoprotein inhibitior | + | 0.6458 | 64.58% |
| P-glycoprotein substrate | + | 0.5865 | 58.65% |
| CYP3A4 substrate | + | 0.6669 | 66.69% |
| CYP2C9 substrate | + | 0.8060 | 80.60% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.5494 | 54.94% |
| CYP2C9 inhibition | - | 0.7638 | 76.38% |
| CYP2C19 inhibition | - | 0.6542 | 65.42% |
| CYP2D6 inhibition | - | 0.8754 | 87.54% |
| CYP1A2 inhibition | - | 0.6655 | 66.55% |
| CYP2C8 inhibition | - | 0.6091 | 60.91% |
| CYP inhibitory promiscuity | - | 0.7371 | 73.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5739 | 57.39% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9175 | 91.75% |
| Skin irritation | - | 0.7784 | 77.84% |
| Skin corrosion | - | 0.9195 | 91.95% |
| Ames mutagenesis | - | 0.5207 | 52.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6596 | 65.96% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8487 | 84.87% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8684 | 86.84% |
| Acute Oral Toxicity (c) | III | 0.4684 | 46.84% |
| Estrogen receptor binding | + | 0.6436 | 64.36% |
| Androgen receptor binding | + | 0.7054 | 70.54% |
| Thyroid receptor binding | + | 0.6117 | 61.17% |
| Glucocorticoid receptor binding | + | 0.7516 | 75.16% |
| Aromatase binding | + | 0.5560 | 55.60% |
| PPAR gamma | + | 0.7111 | 71.11% |
| Honey bee toxicity | - | 0.8582 | 85.82% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9442 | 94.42% |
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 | 98.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.63% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.42% | 93.40% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.29% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.14% | 89.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.22% | 96.38% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 87.72% | 98.59% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.28% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.59% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.50% | 97.09% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 84.98% | 98.46% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.69% | 85.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.67% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.25% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.32% | 83.82% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.34% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.21% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.18% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 54689622 |
| LOTUS | LTS0007271 |
| wikiData | Q77371560 |