(1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
Internal ID | 9e904bb0-c0c5-4d16-b5fd-9f8a7a229796 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one |
SMILES (Canonical) | CC(C1CCC2C1(CCC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)C)C6CC7(C(O7)(C(=O)O6)C)C |
SMILES (Isomeric) | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)C)[C@@H]6C[C@]7([C@](O7)(C(=O)O6)C)C |
InChI | InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18-,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1 |
InChI Key | HMAKYIOVUKVWAW-UQGYZYPHSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H38O6 |
Molecular Weight | 470.60 g/mol |
Exact Mass | 470.26683893 g/mol |
Topological Polar Surface Area (TPSA) | 88.70 Ų |
XlogP | 4.10 |
There are no found synonyms. |
![2D Structure of (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one 2D Structure of (1S,2S,4S,5R,10R,11S,14R,15R,18S)-15-[(1S)-1-[(1S,4S,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/df3c30d0-830d-11ee-8b3c-57655a0b3ed3.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 |
---|---|---|---|---|
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.84% | 97.25% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.79% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.77% | 100.00% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.18% | 95.56% |
CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 91.91% | 96.77% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 90.41% | 97.14% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.08% | 94.45% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.08% | 93.04% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.61% | 96.61% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.46% | 97.09% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.76% | 99.23% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.78% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.30% | 89.00% |
CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.85% | 80.96% |
CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.42% | 94.75% |
CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
CHEMBL1871 | P10275 | Androgen Receptor | 83.18% | 96.43% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.18% | 92.62% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.52% | 85.14% |
CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.22% | 93.40% |
CHEMBL4208 | P20618 | Proteasome component C5 | 81.39% | 90.00% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.46% | 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.
Hyoscyamus niger |
PubChem | 163042582 |
LOTUS | LTS0275122 |
wikiData | Q105030436 |