[(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate

Details

• Internal ID: af9e737b-a1cd-4c0c-aa7b-fb16b4f71c46
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,5-dihydropyran-2-yl]-1-hydroxyethyl]-6,14,17-trihydroxy-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1C(=CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)COC(=O)C)O)O)O)C
• SMILES (Isomeric): CC1C(=C[C@@H](OC1=O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H](C5=CC=CC(=O)[C@]45C)O)COC(=O)C)O)O)O)C
• InChI: InChI=1S/C30H40O9/c1-16-13-24(39-25(34)17(16)2)27(5,35)30(37)12-11-29(36)21-14-22(32)20-7-6-8-23(33)26(20,4)19(21)9-10-28(29,30)15-38-18(3)31/h6-8,13,17,19,21-22,24,32,35-37H,9-12,14-15H2,1-5H3/t17?,19-,21+,22+,24+,26+,27-,28+,29+,30+/m0/s1
• InChI Key: HYUKJAUAMGVMNC-QPKSFAHESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₉
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26723285 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 0.60

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.78%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.83%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.45%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.18%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.62%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	88.39%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.26%	89.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.00%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.99%	86.33%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.96%	90.93%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.69%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.15%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.09%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL230	P35354	Cyclooxygenase-2	85.65%	89.63%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.31%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL2996	Q05655	Protein kinase C delta	83.83%	97.79%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.18%	82.69%
CHEMBL4040	P28482	MAP kinase ERK2	82.57%	83.82%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.47%	92.68%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.75%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.23%	96.77%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.22%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.04%	96.95%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 101403754
• LOTUS: LTS0231922
• wikiData: Q105035478