[1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,21-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate
| Internal ID | 9de90ac4-7da3-4cde-bb83-2586b9be40a7 |
| 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-4,6,11,13,15,19,21-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate |
| SMILES (Canonical) | CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(C=CCC(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)O)C)C)C)O)C)OC)C |
| SMILES (Isomeric) | CC1C=CC=C(C(C(C(C=CC(=CC(=CC(C(C=C(C=CCC(=O)OC1C2=CSC(=N2)C(CC(C)C)OC(=O)NC)C)O)C)C)C)O)C)OC)C |
| 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/h12-16,18-19,21-25,30-32,34-36,38-39,44-45H,17,20H2,1-11H3,(H,42,47) |
| InChI Key | WRJITTKUXGEQBF-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 7.00 |
| 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-4,6,11,13,15,19,21-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate](https://plantaedb.com/storage/docs/compounds/2023/11/86525840-871d-11ee-aa60-4509766804e0.jpg "2D Structure of [1-[4-(10,18-dihydroxy-8-methoxy-3,7,9,13,15,17,20-heptamethyl-24-oxo-1-oxacyclotetracosa-4,6,11,13,15,19,21-heptaen-2-yl)-1,3-thiazol-2-yl]-3-methylbutyl] N-methylcarbamate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8182 | 81.82% |
| Caco-2 | - | 0.8474 | 84.74% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4715 | 47.15% |
| OATP2B1 inhibitior | + | 0.7152 | 71.52% |
| OATP1B1 inhibitior | + | 0.7925 | 79.25% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9800 | 98.00% |
| P-glycoprotein inhibitior | + | 0.8014 | 80.14% |
| P-glycoprotein substrate | + | 0.7667 | 76.67% |
| CYP3A4 substrate | + | 0.7283 | 72.83% |
| CYP2C9 substrate | - | 0.6248 | 62.48% |
| CYP2D6 substrate | - | 0.8593 | 85.93% |
| CYP3A4 inhibition | - | 0.7852 | 78.52% |
| CYP2C9 inhibition | - | 0.5997 | 59.97% |
| CYP2C19 inhibition | - | 0.5570 | 55.70% |
| CYP2D6 inhibition | - | 0.8791 | 87.91% |
| CYP1A2 inhibition | - | 0.6965 | 69.65% |
| CYP2C8 inhibition | + | 0.7622 | 76.22% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8354 | 83.54% |
| Carcinogenicity (trinary) | Non-required | 0.5273 | 52.73% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9180 | 91.80% |
| Skin irritation | - | 0.7858 | 78.58% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7612 | 76.12% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7074 | 70.74% |
| skin sensitisation | - | 0.8387 | 83.87% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7249 | 72.49% |
| Acute Oral Toxicity (c) | III | 0.4626 | 46.26% |
| Estrogen receptor binding | + | 0.8057 | 80.57% |
| Androgen receptor binding | + | 0.6834 | 68.34% |
| Thyroid receptor binding | + | 0.6024 | 60.24% |
| Glucocorticoid receptor binding | + | 0.7678 | 76.78% |
| Aromatase binding | + | 0.5522 | 55.22% |
| PPAR gamma | + | 0.7174 | 71.74% |
| Honey bee toxicity | - | 0.5669 | 56.69% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9507 | 95.07% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor |
859 nM |
Ki |
via Super-PRED
|
| CHEMBL248 | P08246 | Leukocyte elastase |
830 nM |
IC50 |
via Super-PRED
|
| CHEMBL2998 | P56373 | P2X purinoceptor 3 |
438 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.91% | 83.82% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.12% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.43% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.16% | 91.11% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 90.57% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.87% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.24% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.87% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.91% | 91.07% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.67% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.08% | 93.03% |
| CHEMBL5028 | O14672 | ADAM10 | 84.86% | 97.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.45% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.10% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.64% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.99% | 99.17% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 81.83% | 92.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.77% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.54% | 97.25% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.71% | 97.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75996008 |
| LOTUS | LTS0271066 |
| wikiData | Q104200557 |