[(12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
| Internal ID | 78704299-09df-40c7-a9b9-bdb4404f7a1a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [(12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate |
| SMILES (Canonical) | CC1CCC(C(=O)OC(C(C=CC=C(C(C(C(C(CC=CC(C(=O)C(C(C1)O)C)CO)C)O)O)OC)C)C)C(C)(C=C(C)CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)O |
| SMILES (Isomeric) | CC1CCC(C(=O)OC(C(/C=C/C=C(/C(C(C(C(C/C=C\C(C(=O)C(C(C1)O)C)CO)C)O)O)OC)\C)C)C(C)(/C=C(/C)\CC2=CSC(=N2)C3(C(O3)C)C)O)(C)OC(=O)C(C)C(C)O |
| InChI | InChI=1S/C49H77NO13S/c1-27-20-21-48(11,63-44(57)32(6)34(8)52)46(58)61-43(47(10,59)24-28(2)22-37-26-64-45(50-37)49(12)35(9)62-49)31(5)18-14-17-30(4)42(60-13)41(56)39(54)29(3)16-15-19-36(25-51)40(55)33(7)38(53)23-27/h14-15,17-19,24,26-27,29,31-36,38-39,41-43,51-54,56,59H,16,20-23,25H2,1-13H3/b18-14+,19-15-,28-24-,30-17+ |
| InChI Key | APISCUCTJAAPNB-SZQJDTRISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H77NO13S |
| Molecular Weight | 920.20 g/mol |
| Exact Mass | 919.51156268 g/mol |
| Topological Polar Surface Area (TPSA) | 254.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 15 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| SCHEMBL1231291 |
| NSC-613015 |
![2D Structure of [(12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/3fd33e70-8533-11ee-9e43-191fe4d67241.jpg "2D Structure of [(12Z,19E,21E)-24-[(Z)-5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-11-(hydroxymethyl)-18-methoxy-3,6,9,15,19,23-hexamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8455 | 84.55% |
| Caco-2 | - | 0.8651 | 86.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Nucleus | 0.4916 | 49.16% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.8072 | 80.72% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9647 | 96.47% |
| P-glycoprotein inhibitior | + | 0.7607 | 76.07% |
| P-glycoprotein substrate | + | 0.8112 | 81.12% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.6492 | 64.92% |
| CYP2C9 inhibition | - | 0.7164 | 71.64% |
| CYP2C19 inhibition | - | 0.6645 | 66.45% |
| CYP2D6 inhibition | - | 0.8843 | 88.43% |
| CYP1A2 inhibition | - | 0.6261 | 62.61% |
| CYP2C8 inhibition | + | 0.8261 | 82.61% |
| CYP inhibitory promiscuity | - | 0.7858 | 78.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4825 | 48.25% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9064 | 90.64% |
| Skin irritation | - | 0.7430 | 74.30% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6523 | 65.23% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.6638 | 66.38% |
| skin sensitisation | - | 0.8319 | 83.19% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5381 | 53.81% |
| Acute Oral Toxicity (c) | III | 0.5226 | 52.26% |
| Estrogen receptor binding | + | 0.8077 | 80.77% |
| Androgen receptor binding | + | 0.7487 | 74.87% |
| Thyroid receptor binding | + | 0.6458 | 64.58% |
| Glucocorticoid receptor binding | + | 0.8107 | 81.07% |
| Aromatase binding | + | 0.5805 | 58.05% |
| PPAR gamma | + | 0.8270 | 82.70% |
| Honey bee toxicity | - | 0.6044 | 60.44% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9048 | 90.48% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.68% | 89.63% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.68% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.36% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.36% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.15% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.08% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 92.95% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.87% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.44% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.24% | 96.77% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.05% | 94.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 91.26% | 92.68% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.80% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.42% | 95.89% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.13% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.92% | 92.62% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 88.87% | 91.24% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.74% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.57% | 94.73% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.68% | 97.14% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.49% | 96.90% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.28% | 95.50% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.72% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.05% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 84.67% | 94.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.39% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.34% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.29% | 92.88% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.71% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.82% | 89.00% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 82.64% | 97.31% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.84% | 89.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.77% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.08% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 5386506 |
| LOTUS | LTS0200992 |
| wikiData | Q105096540 |