(1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol
| Internal ID | df27dc1a-3a7f-43e9-859b-df83401104bd |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol |
| SMILES (Canonical) | CC(C)C1CC(C2C1(CCC3(C2(CC=C4C3C(CC5C4(CCC(C5(C)C)O)C)O)C)C)CO)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(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O |
| InChI | InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-29(7)11-8-18-24(28(29,6)12-13-30(19,25)16-31)20(32)15-22-26(3,4)23(34)9-10-27(18,22)5/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25-,27+,28-,29+,30+/m0/s1 |
| InChI Key | JTXWJQOIXGIONJ-WTTOSIMSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O4 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 4.90 |
| There are no found synonyms. |
![2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol](https://plantaedb.com/storage/docs/compounds/2023/11/36ea12b0-83f7-11ee-b00a-73612d6677e7.jpg "2D Structure of (1R,3S,3aR,5aS,5bS,6S,7aR,9S,11aS,13aR,13bS)-3a-(hydroxymethyl)-5a,8,8,11a,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol")
| 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 | 95.46% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 95.29% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.42% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.30% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.24% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.55% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.61% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.34% | 94.75% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.59% | 89.05% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.14% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.30% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.70% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 81.73% | 95.88% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.36% | 92.95% |
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.
| Rubia yunnanensis |
| PubChem | 162898255 |
| LOTUS | LTS0161656 |
| wikiData | Q105135073 |