methyl (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-carboxylate
| Internal ID | be2986e0-0288-4996-ae59-978a88b22ac0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-carboxylate |
| SMILES (Canonical) | CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)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)C)C(=O)OC |
| InChI | InChI=1S/C31H50O3/c1-19(2)20-11-16-31(26(33)34-8)18-17-29(6)21(25(20)31)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h20-25,32H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24-,25+,28-,29-,30-,31+/m1/s1 |
| InChI Key | XNZIMRUZBOZIBC-QTGNGODKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O3 |
| Molecular Weight | 470.70 g/mol |
| Exact Mass | 470.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of methyl (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/9b91f530-86ec-11ee-b694-cf7efa1826d8.jpg "2D Structure of methyl (1S,3aS,5aR,5bR,7aR,9R,11aS,11bS,13aR,13bS)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-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-carboxylate")
| 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 | 98.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.52% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.73% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.12% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.82% | 96.38% |
| CHEMBL204 | P00734 | Thrombin | 90.52% | 96.01% |
| CHEMBL233 | P35372 | Mu opioid receptor | 88.23% | 97.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.81% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.73% | 92.94% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.10% | 94.33% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.49% | 91.24% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.79% | 92.86% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.67% | 82.69% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.66% | 96.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.07% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.01% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.71% | 96.77% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 83.68% | 98.99% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.22% | 95.89% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.37% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 82.30% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.70% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.83% | 100.00% |
| CHEMBL1974 | P36888 | Tyrosine-protein kinase receptor FLT3 | 80.69% | 91.83% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.68% | 95.50% |
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.
To see more specific details click the taxa you are interested in.
| Frangula granulosa |
| Rhodomyrtus tomentosa |
| PubChem | 162961462 |
| LOTUS | LTS0064212 |
| wikiData | Q105337619 |