[(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
Internal ID | c913a00f-a921-49aa-908f-3d76102bd5d8 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | [(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate |
SMILES (Canonical) | CC1CC(OC(=O)C1C)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7OC(=O)C)C)O6)C(O2)O)C |
SMILES (Isomeric) | C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7OC(=O)C)C)O6)[C@H](O2)O)C |
InChI | InChI=1S/C30H40O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,14-15,17-20,22-24,26,34H,6-7,10-13H2,1-5H3/t14-,15+,17+,18-,19-,20+,22-,23+,24+,26-,27-,28+,29+,30+/m0/s1 |
InChI Key | WVYRGPYKNWCODJ-FKVFAKLNSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H40O8 |
Molecular Weight | 528.60 g/mol |
Exact Mass | 528.27231823 g/mol |
Topological Polar Surface Area (TPSA) | 112.00 Ų |
XlogP | 3.30 |
There are no found synonyms. |
![2D Structure of [(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate 2D Structure of [(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ebf9c810-85ec-11ee-98fe-09459a8e97ce.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 | 98.17% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 92.46% | 93.04% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.89% | 95.56% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.90% | 91.19% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.65% | 97.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 86.69% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.41% | 94.45% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.99% | 100.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.87% | 82.69% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 85.29% | 97.28% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.25% | 83.82% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.23% | 94.00% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.94% | 97.14% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.25% | 89.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.72% | 95.89% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.37% | 95.71% |
CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.77% | 94.80% |
CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.05% | 100.00% |
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.
Dunalia brachyacantha |
PubChem | 21670290 |
LOTUS | LTS0050355 |
wikiData | Q105313876 |