[(2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] formate
| Internal ID | a9d4063b-83fe-48d0-8074-3a6370cc1aef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | [(2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] formate |
| SMILES (Canonical) | CC(COC=O)C1CCC2(C1CCC3(C2CCC4C3(CCC5C4(CCCC5(C)C)C)C)C)C |
| SMILES (Isomeric) | C[C@H](COC=O)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C |
| InChI | InChI=1S/C31H52O2/c1-21(19-33-20-32)22-11-16-28(4)23(22)12-17-30(6)25(28)9-10-26-29(5)15-8-14-27(2,3)24(29)13-18-31(26,30)7/h20-26H,8-19H2,1-7H3/t21-,22-,23+,24+,25-,26-,28+,29+,30-,31-/m1/s1 |
| InChI Key | NHIIEDHSWWFLGV-CTUQLNGPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 10.80 |
| There are no found synonyms. |
![2D Structure of [(2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] formate](https://plantaedb.com/storage/docs/compounds/2023/11/f7854040-82ae-11ee-b5f9-cde104c58b84.jpg "2D Structure of [(2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] formate")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.81% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.40% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.74% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.34% | 82.69% |
| CHEMBL268 | P43235 | Cathepsin K | 87.73% | 96.85% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.45% | 95.89% |
| CHEMBL3837 | P07711 | Cathepsin L | 86.99% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 86.81% | 92.98% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 86.68% | 95.92% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 86.43% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.64% | 95.56% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.48% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.31% | 100.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.15% | 99.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.45% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.01% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.05% | 96.38% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 80.49% | 91.03% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.42% | 92.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.33% | 93.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.25% | 95.71% |
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.
| Gymnosphaera podophylla |
| PubChem | 101756202 |
| LOTUS | LTS0127647 |
| wikiData | Q105179390 |