(3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-24-ethyl-14,16-dihydroxy-8-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclotetracosa-3,5,9,11,17,19-hexaen-2-one
| Internal ID | be1c8e74-bfa2-4884-8599-da58faee8b04 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-24-ethyl-14,16-dihydroxy-8-[(2R,3R,4S,5R,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/C31H46O10/c1-2-24-16-10-5-3-4-8-14-22(33)20-23(34)15-9-6-11-17-25(18-12-7-13-19-27(35)39-24)40-31-30(38)29(37)28(36)26(21-32)41-31/h3-4,6-9,11-14,17,19,22-26,28-34,36-38H,2,5,10,15-16,18,20-21H2,1H3/b4-3+,9-6-,12-7+,14-8+,17-11+,19-13-/t22-,23-,24+,25+,26+,28-,29-,30+,31+/m0/s1 |
| InChI Key | SVHVXVRYDBFIMU-DDEPNDAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H46O10 |
| Molecular Weight | 578.70 g/mol |
| Exact Mass | 578.30909766 g/mol |
| Topological Polar Surface Area (TPSA) | 166.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 1.91 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-24-ethyl-14,16-dihydroxy-8-[(2R,3R,4S,5R,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/d8244870-8104-11ee-9a69-45affb2541d8.jpg "2D Structure of (3Z,5E,8S,9E,11Z,14S,16R,17E,19E,24R)-24-ethyl-14,16-dihydroxy-8-[(2R,3R,4S,5R,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 | - | 0.5794 | 57.94% |
| Caco-2 | - | 0.8552 | 85.52% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8559 | 85.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8368 | 83.68% |
| OATP1B3 inhibitior | + | 0.9115 | 91.15% |
| MATE1 inhibitior | - | 0.9212 | 92.12% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8138 | 81.38% |
| P-glycoprotein inhibitior | + | 0.6251 | 62.51% |
| P-glycoprotein substrate | - | 0.6930 | 69.30% |
| CYP3A4 substrate | + | 0.6648 | 66.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8910 | 89.10% |
| CYP3A4 inhibition | - | 0.9045 | 90.45% |
| CYP2C9 inhibition | - | 0.9344 | 93.44% |
| CYP2C19 inhibition | - | 0.8607 | 86.07% |
| CYP2D6 inhibition | - | 0.9228 | 92.28% |
| CYP1A2 inhibition | - | 0.9081 | 90.81% |
| CYP2C8 inhibition | + | 0.5058 | 50.58% |
| CYP inhibitory promiscuity | - | 0.9627 | 96.27% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7845 | 78.45% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | - | 0.9375 | 93.75% |
| Skin irritation | - | 0.7485 | 74.85% |
| Skin corrosion | - | 0.9604 | 96.04% |
| Ames mutagenesis | - | 0.5640 | 56.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8203 | 82.03% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.8713 | 87.13% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6137 | 61.37% |
| Acute Oral Toxicity (c) | III | 0.5788 | 57.88% |
| Estrogen receptor binding | + | 0.7486 | 74.86% |
| Androgen receptor binding | + | 0.5925 | 59.25% |
| Thyroid receptor binding | - | 0.5886 | 58.86% |
| Glucocorticoid receptor binding | - | 0.5073 | 50.73% |
| Aromatase binding | - | 0.5825 | 58.25% |
| PPAR gamma | + | 0.5426 | 54.26% |
| Honey bee toxicity | - | 0.7339 | 73.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7120 | 71.20% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.47% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.53% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.11% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.62% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.34% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 89.49% | 96.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.05% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.03% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.48% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.69% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.13% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.57% | 99.23% |
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 | 162991481 |
| LOTUS | LTS0251361 |
| wikiData | Q105262022 |