(3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | ac8467c3-a0b0-403f-b6d2-e1e28bd2ec34 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(CC=CC(C)(C)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@H](C/C=C/C(C)(C)O)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h9,16,20-21,24-25,31-32H,10-15,17-19H2,1-8H3/b16-9+/t20-,21+,24+,25+,28-,29+,30-/m1/s1 |
| InChI Key | YLPXHUMIKSOPEX-PVLXGJMFSA-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 | 7.10 |
| SCHEMBL15966816 |
![2D Structure of (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/189ee0e0-82ba-11ee-b84c-857178852485.jpg "2D Structure of (3S,5R,10S,13S,14S,17S)-17-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.92% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL240 | Q12809 | HERG | 93.77% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.93% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.30% | 95.93% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 89.81% | 99.43% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.55% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.41% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.92% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.63% | 94.75% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.32% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.64% | 91.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.43% | 90.24% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.17% | 85.31% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.10% | 95.50% |
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.
| Garcinia cymosa |
| Thalictrum urbaini |
| PubChem | 90353168 |
| LOTUS | LTS0075885 |
| wikiData | Q105350231 |