22-But-1-enyl-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one
| Internal ID | c58d429f-ae47-4c35-955c-d49eff4ca27b |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | 22-but-1-enyl-14,15-dihydroxy-16-methoxy-5,9,13-trimethyl-1-oxacyclodocosa-3,5,7,11,17,19-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O5/c1-6-7-17-25-18-9-8-10-19-26(33-5)29(32)28(31)24(4)16-12-15-22(2)13-11-14-23(3)20-21-27(30)34-25/h7-14,16-17,19-22,24-26,28-29,31-32H,6,15,18H2,1-5H3 |
| InChI Key | YHRYKMQBQALRPC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H42O5 |
| Molecular Weight | 470.60 g/mol |
| Exact Mass | 470.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9059 | 90.59% |
| Caco-2 | - | 0.6933 | 69.33% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6262 | 62.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9786 | 97.86% |
| P-glycoprotein inhibitior | + | 0.7605 | 76.05% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6572 | 65.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8846 | 88.46% |
| CYP3A4 inhibition | - | 0.8741 | 87.41% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.5991 | 59.91% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8824 | 88.24% |
| CYP2C8 inhibition | + | 0.5571 | 55.71% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8343 | 83.43% |
| Carcinogenicity (trinary) | Non-required | 0.6105 | 61.05% |
| Eye corrosion | - | 0.9725 | 97.25% |
| Eye irritation | - | 0.9443 | 94.43% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.5354 | 53.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7345 | 73.45% |
| Micronuclear | - | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.6479 | 64.79% |
| skin sensitisation | - | 0.7178 | 71.78% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8995 | 89.95% |
| Acute Oral Toxicity (c) | III | 0.5296 | 52.96% |
| Estrogen receptor binding | + | 0.6970 | 69.70% |
| Androgen receptor binding | - | 0.5806 | 58.06% |
| Thyroid receptor binding | + | 0.5431 | 54.31% |
| Glucocorticoid receptor binding | + | 0.6310 | 63.10% |
| Aromatase binding | - | 0.5064 | 50.64% |
| PPAR gamma | + | 0.6056 | 60.56% |
| Honey bee toxicity | - | 0.6890 | 68.90% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.8376 | 83.76% |
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 | 92.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.94% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.96% | 99.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.06% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.78% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.31% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.24% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.12% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.55% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.42% | 94.80% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.68% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 76166537 |
| LOTUS | LTS0177562 |
| wikiData | Q104201718 |