(1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,9,11a-heptamethyl-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
| Internal ID | e60b75f8-3339-439d-842e-2c5324192dd0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,9,11a-heptamethyl-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 |
| SMILES (Canonical) | CC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@]2([C@H]3CC[C@@H]4[C@H]5[C@@H](CC[C@@]5(CC[C@]4([C@@]3(CC[C@H]2C1(C)C)C)C)C)C(=C)C)C |
| InChI | InChI=1S/C31H52/c1-20(2)22-13-15-28(6)18-19-30(8)23(26(22)28)10-11-25-29(7)16-12-21(3)27(4,5)24(29)14-17-31(25,30)9/h21-26H,1,10-19H2,2-9H3/t21-,22-,23+,24-,25+,26+,28+,29-,30+,31+/m0/s1 |
| InChI Key | GEFOKMQFONNESX-BINCXHCSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52 |
| Molecular Weight | 424.70 g/mol |
| Exact Mass | 424.406901659 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 11.70 |
| There are no found synonyms. |
![2D Structure of (1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,9,11a-heptamethyl-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](https://plantaedb.com/storage/docs/compounds/2023/11/ae38f800-86bb-11ee-a186-0b002c911e11.jpg "2D Structure of (1R,3aR,5aR,5bR,7aS,9S,11aS,11bR,13aR,13bR)-3a,5a,5b,8,8,9,11a-heptamethyl-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")
| 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 |
|---|---|---|---|---|
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 94.29% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.12% | 97.25% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 92.29% | 97.64% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.95% | 82.69% |
| CHEMBL233 | P35372 | Mu opioid receptor | 91.74% | 97.93% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.19% | 96.38% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 89.22% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.27% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.04% | 96.61% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.01% | 94.75% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 86.42% | 97.31% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.41% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.06% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.40% | 99.18% |
| CHEMBL4482 | O96013 | Serine/threonine-protein kinase PAK 4 | 82.72% | 95.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.24% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.20% | 97.09% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.97% | 95.92% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.94% | 98.99% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.82% | 95.58% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.65% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.45% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.39% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.30% | 91.11% |
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.
| Evolvulus alsinoides |
| PubChem | 60003172 |
| LOTUS | LTS0167633 |
| wikiData | Q105007136 |