[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Internal ID | 4d60f2c5-3d8c-4886-834b-15be736f9d9a |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
SMILES (Canonical) | CC(=O)OC1CC2C(C(=O)C=CC2(C3C1(C4=CCC(C4(CC3)C)C5CC(C(C(OC5)(C)C)O)O)C)C)(C)C |
SMILES (Isomeric) | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H]([C@@H](C(OC5)(C)C)O)O)C)C |
InChI | InChI=1S/C32H48O6/c1-18(33)38-26-16-24-28(2,3)25(35)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19-15-21(34)27(36)29(4,5)37-17-19/h10,12,14,19-21,23-24,26-27,34,36H,9,11,13,15-17H2,1-8H3/t19-,20+,21-,23-,24+,26-,27+,30+,31-,32+/m1/s1 |
InChI Key | DSJDMQKGNFHTBJ-KGFLTEPUSA-N |
Popularity | 1 reference in papers |
Molecular Formula | C32H48O6 |
Molecular Weight | 528.70 g/mol |
Exact Mass | 528.34508925 g/mol |
Topological Polar Surface Area (TPSA) | 93.10 Ų |
XlogP | 4.80 |
There are no found synonyms. |
![2D Structure of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate 2D Structure of [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R,6S)-5,6-dihydroxy-7,7-dimethyloxepan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/01964b90-871c-11ee-84e9-95c02c1544c1.jpg)
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 | 96.68% | 91.11% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.28% | 94.45% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.28% | 85.14% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.87% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.34% | 100.00% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.96% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.82% | 82.69% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.18% | 89.00% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.09% | 97.25% |
CHEMBL5028 | O14672 | ADAM10 | 86.33% | 97.50% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.89% | 99.23% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.39% | 97.14% |
CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.17% | 88.84% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.63% | 96.77% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
CHEMBL2581 | P07339 | Cathepsin D | 80.07% | 98.95% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.00% | 92.62% |
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.
Toona sinensis |
Turraea pubescens |
PubChem | 73348891 |
LOTUS | LTS0181771 |
wikiData | Q104987856 |