(3S,3aR,5aS,5bS,6S,9S,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,13a-tetramethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-1-one
| Internal ID | 71d8df7e-5a65-4522-a243-1c6112b2ba1b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | (3S,3aR,5aS,5bS,6S,9S,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,13a-tetramethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-1-one |
| SMILES (Canonical) | CC(C)C1CC(=O)C2C1(CCC3(C2(CC=C4C3C(CC5=C4CCC(C5(C)C)O)O)C)C)CO |
| SMILES (Isomeric) | CC(C)[C@@H]1CC(=O)[C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](CC5=C4CC[C@@H](C5(C)C)O)O)C)C)CO |
| InChI | InChI=1S/C29H44O4/c1-16(2)19-13-22(32)25-28(6)10-9-18-17-7-8-23(33)26(3,4)20(17)14-21(31)24(18)27(28,5)11-12-29(19,25)15-30/h9,16,19,21,23-25,30-31,33H,7-8,10-15H2,1-6H3/t19-,21-,23-,24-,25+,27-,28+,29+/m0/s1 |
| InChI Key | TXMNDMNAVIQEEQ-GJBPHGMYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.40 |
| BDBM50389208 |
![2D Structure of (3S,3aR,5aS,5bS,6S,9S,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,13a-tetramethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/ccba4600-85d6-11ee-9f37-1767e793e917.jpg "2D Structure of (3S,3aR,5aS,5bS,6S,9S,13aR,13bR)-6,9-dihydroxy-3a-(hydroxymethyl)-5a,8,8,13a-tetramethyl-3-propan-2-yl-2,3,4,5,5b,6,7,9,10,11,13,13b-dodecahydrocyclopenta[a]chrysen-1-one")
| 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 | 98.36% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.63% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.24% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.67% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.82% | 92.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.63% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.31% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.86% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.76% | 91.24% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.53% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
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.
| Bambusa emeiensis |
| PubChem | 60155760 |
| LOTUS | LTS0237607 |
| wikiData | Q105266851 |