[24-[5-[2-(2,3-Dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate
| Internal ID | 4d7951d6-00a0-4918-bb63-6a7998043ac3 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | [24-[5-[2-(2,3-dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-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)C)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=CC=C(C(C(C(C(CC=CC(C(=O)C(C(C1)O)C)C)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/C49H77NO12S/c1-27-21-22-48(12,62-44(56)33(7)35(9)51)46(57)60-43(47(11,58)25-28(2)23-37-26-63-45(50-37)49(13)36(10)61-49)32(6)20-16-19-31(5)42(59-14)41(55)40(54)30(4)18-15-17-29(3)39(53)34(8)38(52)24-27/h15-17,19-20,25-27,29-30,32-36,38,40-43,51-52,54-55,58H,18,21-24H2,1-14H3 |
| InChI Key | YAVOPZRQLVNNOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C49H77NO12S |
| Molecular Weight | 904.20 g/mol |
| Exact Mass | 903.51664807 g/mol |
| Topological Polar Surface Area (TPSA) | 234.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.73 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [24-[5-[2-(2,3-Dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/6499d080-85e6-11ee-be96-75e6fad45fb9.jpg "2D Structure of [24-[5-[2-(2,3-Dimethyloxiran-2-yl)-1,3-thiazol-4-yl]-2-hydroxy-4-methylpent-3-en-2-yl]-8,16,17-trihydroxy-18-methoxy-3,6,9,11,15,19,23-heptamethyl-2,10-dioxo-1-oxacyclotetracosa-12,19,21-trien-3-yl] 3-hydroxy-2-methylbutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8388 | 83.88% |
| Caco-2 | - | 0.8634 | 86.34% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Nucleus | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8161 | 81.61% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9660 | 96.60% |
| P-glycoprotein inhibitior | + | 0.7670 | 76.70% |
| P-glycoprotein substrate | + | 0.8066 | 80.66% |
| CYP3A4 substrate | + | 0.7544 | 75.44% |
| CYP2C9 substrate | - | 0.8220 | 82.20% |
| CYP2D6 substrate | - | 0.8768 | 87.68% |
| CYP3A4 inhibition | - | 0.7500 | 75.00% |
| CYP2C9 inhibition | - | 0.6846 | 68.46% |
| CYP2C19 inhibition | - | 0.6197 | 61.97% |
| CYP2D6 inhibition | - | 0.8824 | 88.24% |
| CYP1A2 inhibition | - | 0.6088 | 60.88% |
| CYP2C8 inhibition | + | 0.8207 | 82.07% |
| CYP inhibitory promiscuity | - | 0.6888 | 68.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4692 | 46.92% |
| Eye corrosion | - | 0.9828 | 98.28% |
| Eye irritation | - | 0.9079 | 90.79% |
| Skin irritation | - | 0.7393 | 73.93% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | + | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.6388 | 63.88% |
| skin sensitisation | - | 0.8222 | 82.22% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5180 | 51.80% |
| Estrogen receptor binding | + | 0.7965 | 79.65% |
| Androgen receptor binding | + | 0.7428 | 74.28% |
| Thyroid receptor binding | + | 0.6452 | 64.52% |
| Glucocorticoid receptor binding | + | 0.8059 | 80.59% |
| Aromatase binding | + | 0.5793 | 57.93% |
| PPAR gamma | + | 0.8155 | 81.55% |
| Honey bee toxicity | - | 0.5972 | 59.72% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9080 | 90.80% |
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 | 99.34% | 89.63% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.36% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.08% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.57% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.23% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.27% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.14% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.62% | 91.19% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 90.57% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.40% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.32% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.68% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.99% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.94% | 92.62% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.80% | 93.56% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.52% | 97.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.20% | 97.14% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.09% | 96.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.77% | 94.75% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.48% | 92.68% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.23% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.00% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.44% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.89% | 93.03% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.80% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.60% | 89.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.10% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.72% | 95.56% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.06% | 85.30% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.90% | 91.24% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.47% | 89.50% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.30% | 89.34% |
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 | 189496 |
| LOTUS | LTS0109839 |
| wikiData | Q105345612 |