Dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate
| Internal ID | f9e9a41c-579a-4e9c-bcd4-6ae2d58c9661 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C60H80O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15,29-31,40,42-43,65H,16-28,32-33H2,1-14H3 |
| InChI Key | XFSSXYTVOJFPIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C60H80O9 |
| Molecular Weight | 945.30 g/mol |
| Exact Mass | 944.58023413 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 12.70 |
| Atomic LogP (AlogP) | 12.23 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/edf01360-85e5-11ee-bbf6-b7ff85886757.jpg "2D Structure of Dimethyl 24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,21,27,42,45-hexaene-14,35-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9820 | 98.20% |
| Caco-2 | - | 0.8408 | 84.08% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7839 | 78.39% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.8576 | 85.76% |
| OATP1B3 inhibitior | + | 0.8906 | 89.06% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9925 | 99.25% |
| P-glycoprotein inhibitior | + | 0.7633 | 76.33% |
| P-glycoprotein substrate | + | 0.6456 | 64.56% |
| CYP3A4 substrate | + | 0.7356 | 73.56% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8805 | 88.05% |
| CYP3A4 inhibition | - | 0.7876 | 78.76% |
| CYP2C9 inhibition | - | 0.8949 | 89.49% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.9201 | 92.01% |
| CYP1A2 inhibition | + | 0.5351 | 53.51% |
| CYP2C8 inhibition | + | 0.8104 | 81.04% |
| CYP inhibitory promiscuity | - | 0.8845 | 88.45% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.6560 | 65.60% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7138 | 71.38% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6841 | 68.41% |
| skin sensitisation | - | 0.8262 | 82.62% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5425 | 54.25% |
| Acute Oral Toxicity (c) | III | 0.3494 | 34.94% |
| Estrogen receptor binding | + | 0.7138 | 71.38% |
| Androgen receptor binding | + | 0.7782 | 77.82% |
| Thyroid receptor binding | + | 0.6593 | 65.93% |
| Glucocorticoid receptor binding | + | 0.7748 | 77.48% |
| Aromatase binding | + | 0.6590 | 65.90% |
| PPAR gamma | + | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.6446 | 64.46% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 99.53% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.95% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.17% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.13% | 99.23% |
| CHEMBL279 | P35968 | Vascular endothelial growth factor receptor 2 | 92.63% | 95.52% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.55% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.02% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.00% | 91.07% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.38% | 93.99% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.33% | 82.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.91% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.18% | 96.95% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.78% | 97.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.45% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.23% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.98% | 89.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.01% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.74% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.79% | 86.33% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.69% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
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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| PubChem | 85203465 |
| LOTUS | LTS0094863 |
| wikiData | Q105327268 |