(2S,4aR,6aS,6aR,8R,14aR,14bS)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid
| Internal ID | 91018ce0-f2f5-4a1b-a636-36d0a1300c19 |
| Taxonomy | Benzenoids > Phenanthrenes and derivatives |
| IUPAC Name | (2S,4aR,6aS,6aR,8R,14aR,14bS)-10,11-dihydroxy-8-(1-hydroxyethyl)-2,4a,6a,6a,9,14a-hexamethyl-3,4,5,6,8,13,14,14b-octahydro-1H-picene-2-carboxylic acid |
| SMILES (Canonical) | CC1=C2C(C=C3C(C2=CC(=C1O)O)(CCC4(C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C)C(C)O |
| SMILES (Isomeric) | CC1=C2[C@@H](C=C3[C@@](C2=CC(=C1O)O)(CC[C@]4([C@]3(CC[C@]5([C@@H]4C[C@@](CC5)(C)C(=O)O)C)C)C)C)C(C)O |
| InChI | InChI=1S/C31H44O5/c1-17-24-19(18(2)32)14-22-29(5,20(24)15-21(33)25(17)34)11-13-31(7)23-16-28(4,26(35)36)9-8-27(23,3)10-12-30(22,31)6/h14-15,18-19,23,32-34H,8-13,16H2,1-7H3,(H,35,36)/t18?,19-,23-,27-,28-,29+,30-,31+/m0/s1 |
| InChI Key | UZTWKCSXTUDYPH-LSNICNRESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H44O5 |
| Molecular Weight | 496.70 g/mol |
| Exact Mass | 496.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 6.90 |
| 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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.88% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.02% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.02% | 96.38% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.51% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.35% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.29% | 99.15% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.14% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.43% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.91% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.64% | 92.94% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.54% | 90.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.45% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.58% | 91.19% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 82.40% | 91.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.21% | 97.93% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.92% | 94.78% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.91% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.22% | 93.18% |
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.
| Ligularia dentata |
| Tripterygium wilfordii |
| PubChem | 133562386 |
| LOTUS | LTS0110918 |
| wikiData | Q105101547 |