7-O-Methylnigrosporolide
| Internal ID | ca068040-71fa-48d5-b807-0177ae264f31 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3E,5S,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one |
| SMILES (Canonical) | CC1CCCC=CC(C=CC(C=CC(=O)O1)O)OC |
| SMILES (Isomeric) | C[C@H]1CCC/C=C\[C@@H](C=C[C@@H](/C=C/C(=O)O1)O)OC |
| InChI | InChI=1S/C15H22O4/c1-12-6-4-3-5-7-14(18-2)10-8-13(16)9-11-15(17)19-12/h5,7-14,16H,3-4,6H2,1-2H3/b7-5-,10-8?,11-9+/t12-,13-,14-/m0/s1 |
| InChI Key | HOWTUCZWGVMBAL-IKXQICCMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.15 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.7218 | 72.18% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5832 | 58.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9033 | 90.33% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7585 | 75.85% |
| P-glycoprotein inhibitior | - | 0.9113 | 91.13% |
| P-glycoprotein substrate | - | 0.8984 | 89.84% |
| CYP3A4 substrate | + | 0.5246 | 52.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8890 | 88.90% |
| CYP3A4 inhibition | - | 0.7808 | 78.08% |
| CYP2C9 inhibition | - | 0.9456 | 94.56% |
| CYP2C19 inhibition | - | 0.9216 | 92.16% |
| CYP2D6 inhibition | - | 0.9483 | 94.83% |
| CYP1A2 inhibition | - | 0.6545 | 65.45% |
| CYP2C8 inhibition | - | 0.9412 | 94.12% |
| CYP inhibitory promiscuity | - | 0.9688 | 96.88% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8171 | 81.71% |
| Carcinogenicity (trinary) | Non-required | 0.6899 | 68.99% |
| Eye corrosion | - | 0.8489 | 84.89% |
| Eye irritation | - | 0.9658 | 96.58% |
| Skin irritation | - | 0.5800 | 58.00% |
| Skin corrosion | - | 0.9376 | 93.76% |
| Ames mutagenesis | - | 0.7924 | 79.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5379 | 53.79% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5092 | 50.92% |
| skin sensitisation | - | 0.7595 | 75.95% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.6222 | 62.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.5671 | 56.71% |
| Acute Oral Toxicity (c) | III | 0.6990 | 69.90% |
| Estrogen receptor binding | - | 0.5248 | 52.48% |
| Androgen receptor binding | - | 0.7449 | 74.49% |
| Thyroid receptor binding | - | 0.6156 | 61.56% |
| Glucocorticoid receptor binding | + | 0.6699 | 66.99% |
| Aromatase binding | - | 0.5467 | 54.67% |
| PPAR gamma | - | 0.7076 | 70.76% |
| Honey bee toxicity | - | 0.8836 | 88.36% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 | 91.73% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.05% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 86.69% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.12% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.09% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.72% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.70% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139589629 |
| LOTUS | LTS0274963 |
| wikiData | Q105031565 |