2-(1,4',6',12',17',17'-Hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl)oxyoxane-3,4,5-triol
| Internal ID | 173b8f34-99df-4d8a-a85c-860fd30c0d49 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives |
| IUPAC Name | 2-(1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl)oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(CCC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)C |
| SMILES (Isomeric) | CC1CC2(C3C(O3)(CO2)C)OC4C1C5(CCC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)C |
| InChI | InChI=1S/C35H54O8/c1-18-13-35(28-32(6,43-28)17-40-35)42-20-14-31(5)22-8-7-21-29(2,3)23(41-27-26(38)25(37)19(36)15-39-27)9-10-33(21)16-34(22,33)12-11-30(31,4)24(18)20/h18-28,36-38H,7-17H2,1-6H3 |
| InChI Key | WVBIHCZLQLOHQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H54O8 |
| Molecular Weight | 602.80 g/mol |
| Exact Mass | 602.38186868 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of 2-(1,4',6',12',17',17'-Hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl)oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/d9402160-8605-11ee-bad0-45d762e073cf.jpg "2D Structure of 2-(1,4',6',12',17',17'-Hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl)oxyoxane-3,4,5-triol")
| 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 | 96.36% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.96% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 95.39% | 92.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.10% | 96.77% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.52% | 95.92% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.71% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.60% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.28% | 100.00% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.70% | 98.99% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.36% | 92.88% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 87.16% | 98.75% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 86.79% | 94.78% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.18% | 97.53% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.78% | 92.86% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.75% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.29% | 95.38% |
| CHEMBL204 | P00734 | Thrombin | 84.59% | 96.01% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.40% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.90% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.58% | 82.69% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.15% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.85% | 95.50% |
| CHEMBL5888 | Q99558 | Mitogen-activated protein kinase kinase kinase 14 | 81.69% | 100.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.61% | 97.47% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.59% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.42% | 91.24% |
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.
| Actaea vaginata |
| Hypericum brasiliense |
| PubChem | 72992688 |
| LOTUS | LTS0076640 |
| wikiData | Q105012213 |