(3S,4aR,6aR,6aS,8aR,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
| Internal ID | 88db4ec0-a87f-406f-a539-0264192144f2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (3S,4aR,6aR,6aS,8aR,11R,12aR,14aR,14bR)-11-(hydroxymethyl)-4,4,6a,6a,8a,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1O)C)CCC4(C3=CCC5(C4CC(CC5)(C)CO)C)C)C)C |
| SMILES (Isomeric) | C[C@]12CC[C@@](C[C@H]1[C@@]3(CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4(C3=CC2)C)(C)C)O)C)C)(C)CO |
| InChI | InChI=1S/C30H50O2/c1-25(2)20-9-13-29(6)21-8-12-27(4)17-16-26(3,19-31)18-23(27)30(21,7)14-10-22(29)28(20,5)15-11-24(25)32/h8,20,22-24,31-32H,9-19H2,1-7H3/t20-,22+,23+,24-,26+,27-,28-,29-,30+/m0/s1 |
| InChI Key | IEBDFPYHEHAMOS-DDDQALMNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C30H50O2 |
| Molecular Weight | 442.70 g/mol |
| Exact Mass | 442.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 7.70 |
| There are no found synonyms. |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.35% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.70% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.99% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.75% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.74% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.04% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.00% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.26% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.37% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.84% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.13% | 98.95% |
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.
| Semialarium mexicanum |
| PubChem | 101722276 |
| LOTUS | LTS0075180 |
| wikiData | Q105111669 |