YM-32890 B
| Internal ID | f12ce8db-8eb3-496d-94b3-46109a7533dc |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(2Z,4Z,6E)-3-methylnona-2,4,6,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O6/c1-5-6-7-9-13-25(2)18-21-32-27(4)19-20-28(34)15-10-8-11-16-29(35)22-26(3)14-12-17-30(36)23-31(37)24-33(38)39-32/h5-10,12-13,17-20,27-32,34-37H,1,3,11,14-16,21-24H2,2,4H3/b7-6+,10-8+,13-9-,17-12+,20-19+,25-18- |
| InChI Key | QETZYFKPMZHAFT-NWFTXAHQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H48O6 |
| Molecular Weight | 540.70 g/mol |
| Exact Mass | 540.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 107.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| (7E,15E,19E)-4,6,12,18-tetrahydroxy-21-methyl-10-methylidene-22-[(2Z,4Z,6E)-3-methylnona-2,4,6,8-tetraenyl]-1-oxacyclodocosa-7,15,19-trien-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8615 | 86.15% |
| Caco-2 | - | 0.8134 | 81.34% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7401 | 74.01% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8070 | 80.70% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9839 | 98.39% |
| P-glycoprotein inhibitior | + | 0.7443 | 74.43% |
| P-glycoprotein substrate | + | 0.5562 | 55.62% |
| CYP3A4 substrate | + | 0.6825 | 68.25% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8781 | 87.81% |
| CYP3A4 inhibition | - | 0.6675 | 66.75% |
| CYP2C9 inhibition | - | 0.9126 | 91.26% |
| CYP2C19 inhibition | - | 0.6547 | 65.47% |
| CYP2D6 inhibition | - | 0.9150 | 91.50% |
| CYP1A2 inhibition | - | 0.8817 | 88.17% |
| CYP2C8 inhibition | + | 0.5939 | 59.39% |
| CYP inhibitory promiscuity | - | 0.9209 | 92.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8853 | 88.53% |
| Carcinogenicity (trinary) | Non-required | 0.7400 | 74.00% |
| Eye corrosion | - | 0.9656 | 96.56% |
| Eye irritation | - | 0.9393 | 93.93% |
| Skin irritation | - | 0.6462 | 64.62% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8953 | 89.53% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6554 | 65.54% |
| skin sensitisation | - | 0.7507 | 75.07% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.5632 | 56.32% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7907 | 79.07% |
| Acute Oral Toxicity (c) | III | 0.5319 | 53.19% |
| Estrogen receptor binding | + | 0.7804 | 78.04% |
| Androgen receptor binding | + | 0.5622 | 56.22% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.6740 | 67.40% |
| Aromatase binding | - | 0.5698 | 56.98% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.6853 | 68.53% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9424 | 94.24% |
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 | 98.89% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.34% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.88% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.48% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.64% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.40% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.48% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.23% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10437302 |
| LOTUS | LTS0132185 |
| wikiData | Q75064414 |