(2R)-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]propane-1,2-diol
| Internal ID | 67fa32d5-eef9-4914-8485-28813547373a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Hopanoids |
| IUPAC Name | (2R)-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]propane-1,2-diol |
| SMILES (Canonical) | CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5C(C)(CO)O)C)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@H]([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@](C)(CO)O |
| InChI | InChI=1S/C30H52O2/c1-25(2)14-8-15-27(4)22(25)13-18-29(6)24(27)10-9-23-26(3)16-11-21(30(7,32)19-31)20(26)12-17-28(23,29)5/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+,30-/m0/s1 |
| InChI Key | BEXYZDKHOZFTHZ-BZRYGNOWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.80 |
| There are no found synonyms. |
![2D Structure of (2R)-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]propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/11aa4f20-832e-11ee-b663-75969caa1f99.jpg "2D Structure of (2R)-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]propane-1,2-diol")
| 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 | 99.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.32% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.51% | 82.69% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.47% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.23% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.85% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.75% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.56% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 84.57% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.38% | 91.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.32% | 100.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 81.21% | 94.01% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.13% | 95.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.96% | 92.97% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.83% | 97.93% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.68% | 97.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.51% | 98.10% |
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.
| Pyrrosia lingua |
| PubChem | 162893844 |
| LOTUS | LTS0235905 |
| wikiData | Q104933738 |