(1R,2R,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol
| Internal ID | 16a391a8-e0b3-44ec-a6f7-8c85a2eeffe4 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids > 1-hydroxysteroids |
| IUPAC Name | (1R,2R,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol |
| SMILES (Canonical) | CC1CCC2(C(C3(C(O2)CC4(C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)O)O)C)OC1 |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2([C@H]([C@]3([C@@H](O2)C[C@@]4([C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)O)O)C)OC1 |
| InChI | InChI=1S/C27H42O6/c1-15-7-10-26(32-14-15)16(2)27(31)22(33-26)13-25(30)20-6-5-17-11-18(28)12-21(29)24(17,4)19(20)8-9-23(25,27)3/h5,15-16,18-22,28-31H,6-14H2,1-4H3/t15-,16-,18-,19+,20-,21-,22+,23+,24+,25-,26-,27-/m1/s1 |
| InChI Key | PALNVKJXLYYHQJ-BGNMNJJZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O6 |
| Molecular Weight | 462.60 g/mol |
| Exact Mass | 462.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.40 |
| There are no found synonyms. |
![2D Structure of (1R,2R,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/2b0f0610-83e5-11ee-bf12-2d88808c586a.jpg "2D Structure of (1R,2R,4S,5'R,6R,7S,8S,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-2,8,14,16-tetrol")
| 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 | 98.26% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.81% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.43% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.10% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.43% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.17% | 91.11% |
| CHEMBL2815 | P04629 | Nerve growth factor receptor Trk-A | 88.78% | 87.16% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.87% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.66% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.15% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.80% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.81% | 82.69% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.38% | 95.38% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.19% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.08% | 95.89% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.02% | 97.28% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.66% | 96.43% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.53% | 97.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.36% | 93.04% |
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.
| Dracaena arborea |
| PubChem | 21592454 |
| LOTUS | LTS0129991 |
| wikiData | Q105204602 |