(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-10,14-dimethyl-15-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
| Internal ID | 073ad9c6-ad7a-47ac-992b-815c99694d28 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids |
| IUPAC Name | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-10,14-dimethyl-15-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
| SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)C)C6CC7(C(OC(O6)(O7)C8=CN=CC=C8)(C)C)C |
| SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)C)[C@H]6C[C@@]7(C(O[C@](O6)(O7)C8=CN=CC=C8)(C)C)C |
| InChI | InChI=1S/C34H45NO6/c1-19(24-17-31(5)29(2,3)40-34(39-24,41-31)20-9-8-16-35-18-20)21-11-12-22-26-23(13-15-30(21,22)4)32(6)25(36)10-7-14-33(32,37)28-27(26)38-28/h7-10,16,18-19,21-24,26-28,37H,11-15,17H2,1-6H3/t19-,21+,22-,23-,24+,26-,27-,28-,30+,31+,32-,33-,34-/m0/s1 |
| InChI Key | QEHIZBCYSGVLTD-SPOISOSSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H45NO6 |
| Molecular Weight | 563.70 g/mol |
| Exact Mass | 563.32468816 g/mol |
| Topological Polar Surface Area (TPSA) | 90.40 Ų |
| XlogP | 4.70 |
| There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-10,14-dimethyl-15-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/35b97b60-8666-11ee-9262-c9bfd1c16288.jpg "2D Structure of (1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-10,14-dimethyl-15-[(1S)-1-[(1S,3R,5R)-5,6,6-trimethyl-1-pyridin-3-yl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.06% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.77% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.14% | 97.25% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 94.22% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.02% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.81% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.96% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.77% | 100.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.08% | 93.10% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.93% | 85.14% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.57% | 94.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.07% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.62% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.43% | 92.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.63% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.38% | 97.14% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.19% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.84% | 90.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.39% | 80.96% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.82% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.59% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.55% | 85.31% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.55% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.23% | 93.56% |
| CHEMBL3920 | Q04759 | Protein kinase C theta | 82.22% | 97.69% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 81.81% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.77% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.70% | 96.61% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.11% | 91.49% |
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.
| Petunia integrifolia |
| PubChem | 162914562 |
| LOTUS | LTS0247128 |
| wikiData | Q105219213 |