Desepoxy-4,5-didehydromethylenomycin A
| Internal ID | ab283b7f-b527-4e56-934b-a008d9266a28 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (1S)-2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylic acid |
| SMILES (Canonical) | CC1=C(C(=O)C(=C)C1C(=O)O)C |
| SMILES (Isomeric) | CC1=C(C(=O)C(=C)[C@H]1C(=O)O)C |
| InChI | InChI=1S/C9H10O3/c1-4-5(2)8(10)6(3)7(4)9(11)12/h7H,3H2,1-2H3,(H,11,12)/t7-/m0/s1 |
| InChI Key | YVQOPMVVZGYOBC-ZETCQYMHSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.17 g/mol |
| Exact Mass | 166.062994177 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | - | 0.6350 | 63.50% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.8460 | 84.60% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9447 | 94.47% |
| OATP1B3 inhibitior | + | 0.9566 | 95.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9586 | 95.86% |
| P-glycoprotein inhibitior | - | 0.9552 | 95.52% |
| P-glycoprotein substrate | - | 0.9720 | 97.20% |
| CYP3A4 substrate | - | 0.6380 | 63.80% |
| CYP2C9 substrate | - | 0.5365 | 53.65% |
| CYP2D6 substrate | - | 0.9237 | 92.37% |
| CYP3A4 inhibition | - | 0.9038 | 90.38% |
| CYP2C9 inhibition | - | 0.9218 | 92.18% |
| CYP2C19 inhibition | - | 0.8877 | 88.77% |
| CYP2D6 inhibition | - | 0.8857 | 88.57% |
| CYP1A2 inhibition | - | 0.9219 | 92.19% |
| CYP2C8 inhibition | - | 0.9829 | 98.29% |
| CYP inhibitory promiscuity | - | 0.9491 | 94.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6821 | 68.21% |
| Carcinogenicity (trinary) | Non-required | 0.6613 | 66.13% |
| Eye corrosion | - | 0.6099 | 60.99% |
| Eye irritation | + | 0.8394 | 83.94% |
| Skin irritation | + | 0.7150 | 71.50% |
| Skin corrosion | - | 0.6161 | 61.61% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8033 | 80.33% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.7088 | 70.88% |
| skin sensitisation | + | 0.7226 | 72.26% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5444 | 54.44% |
| Acute Oral Toxicity (c) | III | 0.5054 | 50.54% |
| Estrogen receptor binding | - | 0.7851 | 78.51% |
| Androgen receptor binding | - | 0.6542 | 65.42% |
| Thyroid receptor binding | - | 0.8256 | 82.56% |
| Glucocorticoid receptor binding | - | 0.8592 | 85.92% |
| Aromatase binding | - | 0.7019 | 70.19% |
| PPAR gamma | - | 0.7154 | 71.54% |
| Honey bee toxicity | - | 0.9307 | 93.07% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9594 | 95.94% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.95% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102509096 |
| LOTUS | LTS0229335 |
| wikiData | Q77517404 |