(1R,2S,4S,4'S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',8,16-triol
| Internal ID | 2a4c9bd8-f35a-43d3-92ca-e155895a21f6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (1R,2S,4S,4'S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',8,16-triol |
| SMILES (Canonical) | CC1COC2(CC1O)C(C3(C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)C |
| SMILES (Isomeric) | C[C@H]1CO[C@@]2(C[C@@H]1O)[C@H]([C@]3([C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)O)C |
| InChI | InChI=1S/C27H42O5/c1-15-14-31-26(13-22(15)29)16(2)27(30)23(32-26)12-21-19-6-5-17-11-18(28)7-9-24(17,3)20(19)8-10-25(21,27)4/h5,15-16,18-23,28-30H,6-14H2,1-4H3/t15-,16+,18-,19+,20-,21-,22-,23-,24-,25-,26+,27+/m0/s1 |
| InChI Key | IKSYYPXUFFGNKE-MGRYYFIXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of (1R,2S,4S,4'S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',8,16-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fbd717e0-85da-11ee-a5dd-5fc81837cc29.jpg "2D Structure of (1R,2S,4S,4'S,5'S,6R,7S,8S,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',8,16-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.53% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.30% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.97% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.86% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.85% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
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.
| There are no matching plants. |
| PubChem | 162920811 |
| LOTUS | LTS0180005 |
| wikiData | Q105114915 |