(1S,2S,5S,9R,13S,14S,19R)-1,14,17,17-tetramethyl-6-methylidene-8,16,18-trioxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-10-ene
| Internal ID | 33f41c15-bb96-410a-8e51-d428a750a9ec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxasteroids and derivatives |
| IUPAC Name | (1S,2S,5S,9R,13S,14S,19R)-1,14,17,17-tetramethyl-6-methylidene-8,16,18-trioxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-10-ene |
| SMILES (Canonical) | CC1(OCC2(C(O1)CCC3(C2CC=C4C3CCC5C4OCC5=C)C)C)C |
| SMILES (Isomeric) | C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@H]2CC[C@@H]5[C@H]4OCC5=C)(COC(O3)(C)C)C |
| InChI | InChI=1S/C23H34O3/c1-14-12-24-20-15(14)6-8-17-16(20)7-9-18-22(17,4)11-10-19-23(18,5)13-25-21(2,3)26-19/h7,15,17-20H,1,6,8-13H2,2-5H3/t15-,17+,18-,19+,20+,22-,23+/m0/s1 |
| InChI Key | RKQVGBFGVHAIJO-PVURYBITSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 27.70 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1S,2S,5S,9R,13S,14S,19R)-1,14,17,17-tetramethyl-6-methylidene-8,16,18-trioxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-10-ene](https://plantaedb.com/storage/docs/compounds/2023/11/c8bae1f0-866e-11ee-a5d8-4b97a2e2406b.jpg "2D Structure of (1S,2S,5S,9R,13S,14S,19R)-1,14,17,17-tetramethyl-6-methylidene-8,16,18-trioxapentacyclo[11.8.0.02,10.05,9.014,19]henicos-10-ene")
| 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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.60% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.29% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.11% | 94.45% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 91.46% | 80.96% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.88% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.03% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.43% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.31% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.57% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 84.68% | 89.76% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.59% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.55% | 92.88% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.36% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.15% | 97.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.06% | 95.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.14% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.56% | 94.62% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.24% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.12% | 98.95% |
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.
| Isodon rubescens |
| PubChem | 11485147 |
| LOTUS | LTS0113799 |
| wikiData | Q105238724 |