(1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one
| Internal ID | 91ab3875-c39d-461d-806a-7e89bc1703ed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones |
| IUPAC Name | (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one |
| SMILES (Canonical) | CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)O)C)OC1=O |
| SMILES (Isomeric) | C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@@H]5[C@@]4(CC[C@@H](C5)O)C)O)C)OC1=O |
| InChI | InChI=1S/C22H34O4/c1-11-19-18(26-20(11)25)10-15-13-9-17(24)16-8-12(23)4-6-21(16,2)14(13)5-7-22(15,19)3/h11-19,23-24H,4-10H2,1-3H3/t11-,12-,13+,14-,15-,16+,17-,18-,19-,21+,22-/m0/s1 |
| InChI Key | FAFFALJLKNGYLA-HFCIANAQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/12ff9fc0-865a-11ee-b6d5-0d412a6ce78c.jpg "2D Structure of (1R,2S,4S,7S,8R,9S,12S,13R,16S,18S,19S)-16,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-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 |
|---|---|---|---|---|
| CHEMBL204 | P00734 | Thrombin | 96.35% | 96.01% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.16% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.04% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.88% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.18% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.98% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.05% | 89.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.07% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.54% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.69% | 96.38% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.02% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.70% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.30% | 86.00% |
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.
| Solanum asperolanatum |
| PubChem | 24786481 |
| LOTUS | LTS0233092 |
| wikiData | Q104992212 |