(3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14-dihydroxy-24-methyl-16-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
| Internal ID | 8d0befed-c244-42ee-be6a-28d02d5a8cf0 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14-dihydroxy-24-methyl-16-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O10/c1-21-13-7-3-2-4-11-17-24(39-30-29(37)28(36)27(35)25(20-31)40-30)19-23(33)16-10-5-8-14-22(32)15-9-6-12-18-26(34)38-21/h2,4-6,8-12,14,17-18,21-25,27-33,35-37H,3,7,13,15-16,19-20H2,1H3/b4-2+,9-6+,10-5+,14-8+,17-11+,18-12-/t21-,22+,23-,24-,25+,27+,28+,29+,30+/m0/s1 |
| InChI Key | MYXSDRWZZCAXCL-SUTXQQKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O10 |
| Molecular Weight | 564.70 g/mol |
| Exact Mass | 564.29344760 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 1.52 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14-dihydroxy-24-methyl-16-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/faaef4d0-8334-11ee-8dc1-41fe2adfc4b9.jpg "2D Structure of (3Z,5E,8S,9E,11E,14S,16R,17E,19E,24S)-8,14-dihydroxy-24-methyl-16-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7359 | 73.59% |
| Caco-2 | - | 0.8612 | 86.12% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.8029 | 80.29% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9267 | 92.67% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.6250 | 62.50% |
| P-glycoprotein inhibitior | - | 0.4382 | 43.82% |
| P-glycoprotein substrate | - | 0.6571 | 65.71% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.9155 | 91.55% |
| CYP2C9 inhibition | - | 0.9324 | 93.24% |
| CYP2C19 inhibition | - | 0.9323 | 93.23% |
| CYP2D6 inhibition | - | 0.9421 | 94.21% |
| CYP1A2 inhibition | - | 0.9198 | 91.98% |
| CYP2C8 inhibition | - | 0.5614 | 56.14% |
| CYP inhibitory promiscuity | - | 0.9674 | 96.74% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7566 | 75.66% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.9361 | 93.61% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9387 | 93.87% |
| Ames mutagenesis | - | 0.6524 | 65.24% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8110 | 81.10% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7146 | 71.46% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4807 | 48.07% |
| Acute Oral Toxicity (c) | III | 0.6115 | 61.15% |
| Estrogen receptor binding | + | 0.7513 | 75.13% |
| Androgen receptor binding | + | 0.5723 | 57.23% |
| Thyroid receptor binding | - | 0.5892 | 58.92% |
| Glucocorticoid receptor binding | + | 0.5889 | 58.89% |
| Aromatase binding | - | 0.5509 | 55.09% |
| PPAR gamma | + | 0.6220 | 62.20% |
| Honey bee toxicity | - | 0.7621 | 76.21% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.5825 | 58.25% |
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 | 97.54% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.46% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.35% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.22% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.69% | 91.07% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.88% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.93% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.90% | 92.50% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.32% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.70% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.86% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.16% | 95.83% |
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 | 162960668 |
| LOTUS | LTS0059676 |
| wikiData | Q105175297 |