(1R,4R,9S,12S,13R,15R)-12-hydroxy-8,8-dimethyl-15-propan-2-yl-2,14-dioxapentacyclo[10.5.0.01,4.04,9.013,15]heptadecan-3-one
| Internal ID | cb4ef36e-650e-463b-8b4e-b83ae0fac070 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 19-oxosteroids |
| IUPAC Name | (1R,4R,9S,12S,13R,15R)-12-hydroxy-8,8-dimethyl-15-propan-2-yl-2,14-dioxapentacyclo[10.5.0.01,4.04,9.013,15]heptadecan-3-one |
| SMILES (Canonical) | CC(C)C12CCC34C5(CCCC(C5CCC3(C1O2)O)(C)C)C(=O)O4 |
| SMILES (Isomeric) | CC(C)[C@]12CC[C@@]34[C@]5(CCCC([C@@H]5CC[C@@]3([C@H]1O2)O)(C)C)C(=O)O4 |
| InChI | InChI=1S/C20H30O4/c1-12(2)18-10-11-20-17(15(21)24-20)8-5-7-16(3,4)13(17)6-9-19(20,22)14(18)23-18/h12-14,22H,5-11H2,1-4H3/t13-,14-,17-,18+,19-,20+/m0/s1 |
| InChI Key | RNKHTKYLFIGYTD-IWUPOPMTSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.10 Ų |
| XlogP | 3.30 |
| There are no found synonyms. |
![2D Structure of (1R,4R,9S,12S,13R,15R)-12-hydroxy-8,8-dimethyl-15-propan-2-yl-2,14-dioxapentacyclo[10.5.0.01,4.04,9.013,15]heptadecan-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2664120-85d7-11ee-b6c7-57a1feb3aa9a.jpg "2D Structure of (1R,4R,9S,12S,13R,15R)-12-hydroxy-8,8-dimethyl-15-propan-2-yl-2,14-dioxapentacyclo[10.5.0.01,4.04,9.013,15]heptadecan-3-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 | 93.52% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.59% | 97.25% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.82% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.12% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.73% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.83% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.11% | 96.77% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.23% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.14% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.89% | 99.23% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.76% | 92.97% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.92% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.86% | 96.43% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.70% | 90.08% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.93% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.74% | 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.
| Isodon rubescens |
| PubChem | 52921235 |
| LOTUS | LTS0097227 |
| wikiData | Q105241487 |