[1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
| Internal ID | 68bb5bbd-bb80-43c1-8b14-907e67156a97 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60N2O7S/c1-25(2)20-36(49-41(47)42-10)40-43-33(24-51-40)39-30(7)16-13-15-29(6)38(48-11)32(9)34(44)19-18-27(4)21-28(5)22-31(8)35(45)23-26(3)14-12-17-37(46)50-39/h12-13,15-19,21-25,30-32,34-36,38-39,44-45H,14,20H2,1-11H3,(H,42,47) |
| InChI Key | BYVUBCIRZIXXCV-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H60N2O7S |
| Molecular Weight | 725.00 g/mol |
| Exact Mass | 724.41212343 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 8.67 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate](https://plantaedb.com/storage/docs/compounds/2023/11/7e089560-8604-11ee-a109-0daf79487449.jpg "2D Structure of [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,22-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8484 | 84.84% |
| Caco-2 | - | 0.8488 | 84.88% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5033 | 50.33% |
| OATP2B1 inhibitior | + | 0.7149 | 71.49% |
| OATP1B1 inhibitior | + | 0.7896 | 78.96% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9791 | 97.91% |
| P-glycoprotein inhibitior | + | 0.7976 | 79.76% |
| P-glycoprotein substrate | + | 0.7756 | 77.56% |
| CYP3A4 substrate | + | 0.7298 | 72.98% |
| CYP2C9 substrate | + | 0.6100 | 61.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.8621 | 86.21% |
| CYP2C9 inhibition | - | 0.6140 | 61.40% |
| CYP2C19 inhibition | - | 0.5716 | 57.16% |
| CYP2D6 inhibition | - | 0.8735 | 87.35% |
| CYP1A2 inhibition | - | 0.7076 | 70.76% |
| CYP2C8 inhibition | + | 0.7595 | 75.95% |
| CYP inhibitory promiscuity | - | 0.5659 | 56.59% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8554 | 85.54% |
| Carcinogenicity (trinary) | Non-required | 0.5343 | 53.43% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.9189 | 91.89% |
| Skin irritation | - | 0.7897 | 78.97% |
| Skin corrosion | - | 0.9326 | 93.26% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7761 | 77.61% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6324 | 63.24% |
| skin sensitisation | - | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.4499 | 44.99% |
| Estrogen receptor binding | + | 0.7998 | 79.98% |
| Androgen receptor binding | + | 0.6664 | 66.64% |
| Thyroid receptor binding | + | 0.6090 | 60.90% |
| Glucocorticoid receptor binding | + | 0.7661 | 76.61% |
| Aromatase binding | + | 0.5394 | 53.94% |
| PPAR gamma | + | 0.7021 | 70.21% |
| Honey bee toxicity | - | 0.5748 | 57.48% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9470 | 94.70% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL248 | P08246 | Leukocyte elastase |
316 nM |
IC50 |
via Super-PRED
|
| CHEMBL2998 | P56373 | P2X purinoceptor 3 |
353 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.33% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.50% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.19% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.67% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.86% | 95.56% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 89.42% | 97.53% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.52% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.48% | 90.71% |
| CHEMBL5028 | O14672 | ADAM10 | 86.21% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.88% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.20% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.13% | 97.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.84% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.14% | 91.07% |
| CHEMBL3891 | P07384 | Calpain 1 | 82.81% | 93.04% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.26% | 93.56% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.67% | 96.90% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.91% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.81% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.22% | 100.00% |
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 | 67392309 |
| LOTUS | LTS0027214 |
| wikiData | Q103817156 |