(1S,2R,4S,8S,11S,13S,22R,23E,25Z,27S)-22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione
| Internal ID | fd49bbfd-aa27-4661-a5b7-779cdc07b0f1 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,2R,4S,8S,11S,13S,22R,23E,25Z,27S)-22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H59NO8/c1-6-12-32-33(40)36-23-29(38)22-30(39)31-20-19-27(35(42-5)44-31)16-10-14-26(7-2)15-11-18-28(37)17-9-8-13-24(3)21-25(4)34(41)43-32/h10,14,16,24-26,29-32,35,38-39H,6-9,11-13,15,17-23H2,1-5H3,(H,36,40)/b14-10+,27-16-/t24-,25-,26-,29-,30+,31-,32-,35-/m0/s1 |
| InChI Key | XBCIYABRDRCSKY-QTMGYLCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H59NO8 |
| Molecular Weight | 621.80 g/mol |
| Exact Mass | 621.42406784 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.56 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2R,4S,8S,11S,13S,22R,23E,25Z,27S)-22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione](https://plantaedb.com/storage/docs/compounds/2023/11/26a386c0-834e-11ee-a952-adb920135cbb.jpg "2D Structure of (1S,2R,4S,8S,11S,13S,22R,23E,25Z,27S)-22-ethyl-2,4-dihydroxy-27-methoxy-11,13-dimethyl-8-propyl-9,28-dioxa-6-azabicyclo[24.2.2]triaconta-23,25-diene-7,10,18-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5382 | 53.82% |
| Caco-2 | - | 0.8268 | 82.68% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6848 | 68.48% |
| OATP2B1 inhibitior | - | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9173 | 91.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7570 | 75.70% |
| P-glycoprotein inhibitior | + | 0.7196 | 71.96% |
| P-glycoprotein substrate | + | 0.7735 | 77.35% |
| CYP3A4 substrate | + | 0.7002 | 70.02% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8945 | 89.45% |
| CYP3A4 inhibition | - | 0.7483 | 74.83% |
| CYP2C9 inhibition | - | 0.8588 | 85.88% |
| CYP2C19 inhibition | - | 0.8620 | 86.20% |
| CYP2D6 inhibition | - | 0.9063 | 90.63% |
| CYP1A2 inhibition | - | 0.8553 | 85.53% |
| CYP2C8 inhibition | + | 0.7583 | 75.83% |
| CYP inhibitory promiscuity | - | 0.9780 | 97.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5925 | 59.25% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9305 | 93.05% |
| Skin irritation | - | 0.7301 | 73.01% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6952 | 69.52% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.8606 | 86.06% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6059 | 60.59% |
| Acute Oral Toxicity (c) | III | 0.6287 | 62.87% |
| Estrogen receptor binding | + | 0.7786 | 77.86% |
| Androgen receptor binding | + | 0.6973 | 69.73% |
| Thyroid receptor binding | - | 0.6014 | 60.14% |
| Glucocorticoid receptor binding | + | 0.6878 | 68.78% |
| Aromatase binding | + | 0.5551 | 55.51% |
| PPAR gamma | - | 0.4861 | 48.61% |
| Honey bee toxicity | - | 0.7308 | 73.08% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5432 | 54.32% |
| Fish aquatic toxicity | - | 0.3663 | 36.63% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.30% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.88% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.29% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.05% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.55% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.81% | 95.93% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.87% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.24% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.68% | 96.38% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.23% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.94% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.71% | 92.62% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.88% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.95% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.64% | 94.73% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.89% | 91.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.38% | 94.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.41% | 92.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
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 | 163016695 |
| LOTUS | LTS0083625 |
| wikiData | Q105324315 |