(3S)-cis-resorcylide
| Internal ID | e775ad3c-3ec9-444a-a99e-b00de0320b4f |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,8Z)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione |
| SMILES (Canonical) | CC1CCCC=CC(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| SMILES (Isomeric) | C[C@H]1CCC/C=C\C(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O1 |
| InChI | InChI=1S/C16H18O5/c1-10-5-3-2-4-6-12(17)7-11-8-13(18)9-14(19)15(11)16(20)21-10/h4,6,8-10,18-19H,2-3,5,7H2,1H3/b6-4-/t10-/m0/s1 |
| InChI Key | SQDQKWGNEXFXDZ-OAQKJQOQSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C16H18O5 |
| Molecular Weight | 290.31 g/mol |
| Exact Mass | 290.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| CHEMBL4634714 |
| SCHEMBL29711356 |
| CHEBI:212920 |
| (4S,8Z)-14,16-dihydroxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-2,10-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9430 | 94.30% |
| Caco-2 | - | 0.5494 | 54.94% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6319 | 63.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9177 | 91.77% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8881 | 88.81% |
| P-glycoprotein inhibitior | - | 0.8934 | 89.34% |
| P-glycoprotein substrate | - | 0.8851 | 88.51% |
| CYP3A4 substrate | + | 0.5491 | 54.91% |
| CYP2C9 substrate | - | 0.8031 | 80.31% |
| CYP2D6 substrate | - | 0.8770 | 87.70% |
| CYP3A4 inhibition | + | 0.6834 | 68.34% |
| CYP2C9 inhibition | - | 0.7943 | 79.43% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9015 | 90.15% |
| CYP1A2 inhibition | + | 0.7104 | 71.04% |
| CYP2C8 inhibition | - | 0.7556 | 75.56% |
| CYP inhibitory promiscuity | - | 0.8982 | 89.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9211 | 92.11% |
| Carcinogenicity (trinary) | Non-required | 0.6846 | 68.46% |
| Eye corrosion | - | 0.9738 | 97.38% |
| Eye irritation | - | 0.5327 | 53.27% |
| Skin irritation | - | 0.5345 | 53.45% |
| Skin corrosion | - | 0.8664 | 86.64% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5311 | 53.11% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.7379 | 73.79% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4863 | 48.63% |
| Acute Oral Toxicity (c) | IV | 0.3904 | 39.04% |
| Estrogen receptor binding | + | 0.6577 | 65.77% |
| Androgen receptor binding | + | 0.7772 | 77.72% |
| Thyroid receptor binding | - | 0.7238 | 72.38% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | - | 0.5226 | 52.26% |
| PPAR gamma | + | 0.7586 | 75.86% |
| Honey bee toxicity | - | 0.9479 | 94.79% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9778 | 97.78% |
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 | 98.59% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.59% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.80% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.58% | 90.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 90.80% | 96.21% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.98% | 96.12% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.53% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.20% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 85.00% | 99.18% |
| CHEMBL2964 | P36507 | Dual specificity mitogen-activated protein kinase kinase 2 | 83.14% | 80.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 82.60% | 95.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.42% | 100.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.86% | 93.99% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.93% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.48% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.37% | 91.07% |
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 | 11403545 |
| LOTUS | LTS0020141 |
| wikiData | Q105257800 |