(1R,2R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol
| Internal ID | dc78ab85-7fb8-473e-9818-87245ab5ef78 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol |
| SMILES (Canonical) | CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)OC1 |
| InChI | InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22-,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | GMBQZIIUCVWOCD-UNOCWSEYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 6.50 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/7e878640-869f-11ee-92dc-a1bbe7051588.jpg "2D Structure of (1R,2R,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-ol")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.44% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 92.11% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.63% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.75% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 89.04% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.68% | 98.10% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.26% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.56% | 97.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 86.37% | 98.99% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 85.55% | 97.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.64% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.43% | 95.38% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.14% | 96.43% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.18% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.99% | 92.86% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.77% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.77% | 95.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.45% | 96.61% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.28% | 96.77% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.58% | 97.25% |
| CHEMBL2431 | P31751 | Serine/threonine-protein kinase AKT2 | 81.44% | 98.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.49% | 97.28% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.20% | 95.88% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.06% | 98.46% |
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.
| Digitalis lanata |
| PubChem | 162922802 |
| LOTUS | LTS0208808 |
| wikiData | Q105011625 |