Neomethynolide
| Internal ID | 823a9030-d667-4aa5-b6a8-a125a2f0f2a8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (9E)-4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3/b7-6+ |
| InChI Key | BZXWGQHZMYPAJO-VOTSOKGWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H28O5 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.71 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| RefChem:165303 |
| CHEBI:205502 |
| (9E)-4-hydroxy-12-(1-hydroxyethyl)-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9253 | 92.53% |
| Caco-2 | - | 0.6300 | 63.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5664 | 56.64% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9221 | 92.21% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9181 | 91.81% |
| P-glycoprotein inhibitior | - | 0.8791 | 87.91% |
| P-glycoprotein substrate | - | 0.6392 | 63.92% |
| CYP3A4 substrate | + | 0.5343 | 53.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9024 | 90.24% |
| CYP3A4 inhibition | - | 0.8980 | 89.80% |
| CYP2C9 inhibition | - | 0.9298 | 92.98% |
| CYP2C19 inhibition | - | 0.9414 | 94.14% |
| CYP2D6 inhibition | - | 0.9599 | 95.99% |
| CYP1A2 inhibition | - | 0.8678 | 86.78% |
| CYP2C8 inhibition | - | 0.9671 | 96.71% |
| CYP inhibitory promiscuity | - | 0.9773 | 97.73% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8471 | 84.71% |
| Carcinogenicity (trinary) | Non-required | 0.5141 | 51.41% |
| Eye corrosion | - | 0.9196 | 91.96% |
| Eye irritation | - | 0.9758 | 97.58% |
| Skin irritation | - | 0.6419 | 64.19% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6246 | 62.46% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7530 | 75.30% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7852 | 78.52% |
| Acute Oral Toxicity (c) | III | 0.4383 | 43.83% |
| Estrogen receptor binding | - | 0.4893 | 48.93% |
| Androgen receptor binding | - | 0.5738 | 57.38% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.6598 | 65.98% |
| Aromatase binding | - | 0.7798 | 77.98% |
| PPAR gamma | - | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8861 | 88.61% |
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 | 95.01% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.30% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.88% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.39% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.19% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.49% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.55% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.53% | 90.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.54% | 96.77% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.80% | 100.00% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.33% | 98.46% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 12313199 |
| LOTUS | LTS0043220 |
| wikiData | Q77424894 |