dimethyl (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylate
| Internal ID | 9f3d8516-8bd2-443c-ab13-4bed92dd3fd8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | dimethyl (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)OC)O)C)C(=O)OC |
| SMILES (Isomeric) | CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)OC)O)C)C(=O)OC |
| InChI | InChI=1S/C32H50O5/c1-19(2)20-11-16-32(27(35)37-8)18-17-29(4)21(25(20)32)9-10-22-28(3)14-13-24(33)31(6,26(34)36-7)23(28)12-15-30(22,29)5/h20-25,33H,1,9-18H2,2-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30+,31-,32-/m0/s1 |
| InChI Key | PSMBCSNLCOGQNH-ZESURFQCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H50O5 |
| Molecular Weight | 514.70 g/mol |
| Exact Mass | 514.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 8.10 |
| There are no found synonyms. |
![2D Structure of dimethyl (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/476d6c00-857d-11ee-a14a-295b72ab63a4.jpg "2D Structure of dimethyl (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a,8-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.68% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.77% | 96.38% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.22% | 91.19% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.08% | 97.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.30% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.00% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.99% | 96.95% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 85.63% | 91.83% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.50% | 91.24% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.11% | 97.09% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.10% | 97.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.71% | 93.03% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.36% | 92.86% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.65% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.47% | 95.89% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.39% | 98.99% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.99% | 96.77% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.95% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.76% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.85% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.26% | 96.43% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.23% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 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 | 14466874 |
| LOTUS | LTS0177412 |
| wikiData | Q105214261 |