15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
Internal ID | b23d2fa6-ffb1-49d2-ac97-0be74f1db421 |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives |
IUPAC Name | 15-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one |
SMILES (Canonical) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)CO)O)C |
SMILES (Isomeric) | CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)CO)O)C |
InChI | InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3 |
InChI Key | RWEADYYIUOTOIX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C28H38O7 |
Molecular Weight | 486.60 g/mol |
Exact Mass | 486.26175355 g/mol |
Topological Polar Surface Area (TPSA) | 117.00 Ų |
XlogP | 1.70 |
There are no found synonyms. |
![2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one 2D Structure of 15-[1-(4,5-Dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/ab48aa30-8736-11ee-a37e-1f6085377676.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 | 95.47% | 97.25% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.35% | 85.14% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.99% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.57% | 97.09% |
CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 89.15% | 97.14% |
CHEMBL2581 | P07339 | Cathepsin D | 87.62% | 98.95% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.05% | 93.04% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 86.15% | 97.79% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.99% | 96.09% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.90% | 100.00% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.26% | 86.33% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.88% | 99.23% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.81% | 91.11% |
CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.88% | 96.61% |
CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.23% | 94.50% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.66% | 94.73% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.05% | 97.05% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.44% | 91.07% |
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.
Eriolarynx lorentzii |
Physalis coztomatl |
Physalis philadelphica |
PubChem | 73800274 |
LOTUS | LTS0214980 |
wikiData | Q105246475 |