(1R,3S,3aS,5aS,5bS,6S,7aS,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one
| Internal ID | 0d7597df-158d-45db-83e2-691e74f6a690 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aS,5aS,5bS,6S,7aS,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(=O)C5(C)C)C)O)C)C)C)O |
| SMILES (Isomeric) | CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@H]5[C@@]4(CCC(=O)C5(C)C)C)O)C)C)C)O |
| InChI | InChI=1S/C30H48O3/c1-17(2)19-15-21(32)25-28(19,6)13-14-29(7)24-18(9-12-30(25,29)8)27(5)11-10-23(33)26(3,4)22(27)16-20(24)31/h9,17,19-22,24-25,31-32H,10-16H2,1-8H3/t19-,20-,21+,22+,24-,25-,27+,28-,29-,30+/m0/s1 |
| InChI Key | GJCFGYOIXLZELH-MXIZWKIJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H48O3 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.00 |
| There are no found synonyms. |
![2D Structure of (1R,3S,3aS,5aS,5bS,6S,7aS,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e578390-856f-11ee-9de4-750993d914f5.jpg "2D Structure of (1R,3S,3aS,5aS,5bS,6S,7aS,11aS,13aR,13bS)-1,6-dihydroxy-3a,5a,8,8,11a,13a-hexamethyl-3-propan-2-yl-2,3,4,5,5b,6,7,7a,10,11,13,13b-dodecahydro-1H-cyclopenta[a]chrysen-9-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 | 93.41% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.07% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.35% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.10% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.23% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.06% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.03% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.79% | 97.79% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.62% | 94.75% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.47% | 95.72% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.04% | 95.71% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 82.72% | 95.00% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.63% | 85.30% |
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.
| Rubia yunnanensis |
| PubChem | 163006370 |
| LOTUS | LTS0012720 |
| wikiData | Q105009333 |