(3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
| Internal ID | 90a2d8c7-9421-4faf-a6c9-59c9274d1844 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol |
| SMILES (Canonical) | CC(C)C1CCC2C1(CCC3(C2(CCC4=C3CCC5C4(CCC(C5(C)C)O)C)C)C)C |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CCC4=C3CC[C@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)20-9-12-24-28(20,6)17-18-29(7)22-10-11-23-26(3,4)25(31)14-15-27(23,5)21(22)13-16-30(24,29)8/h19-20,23-25,31H,9-18H2,1-8H3/t20-,23-,24-,25+,27-,28-,29-,30+/m1/s1 |
| InChI Key | LUZUHPHTXSGDDD-MLRIACIZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| There are no found synonyms. |
![2D Structure of (3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/02008850-86a8-11ee-851a-8553defcb62d.jpg "2D Structure of (3R,3aR,5aS,7aS,9S,11aS,13aS,13bR)-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.31% | 90.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.88% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.76% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.85% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.04% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.78% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.34% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.17% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.75% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.85% | 94.45% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.48% | 95.38% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.48% | 93.89% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 81.99% | 96.09% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.66% | 95.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.16% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.05% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.51% | 95.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.38% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.19% | 100.00% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 80.08% | 96.03% |
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.
| Euphorbia maculata |
| Strychnos potatorum |
| PubChem | 162881680 |
| LOTUS | LTS0093446 |
| wikiData | Q105157735 |