(2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one

Details

• Internal ID: a74c311f-01ff-4592-b056-af762263d2cf
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1R)-1-[(8S,9S,10R,13S,14S,17R)-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]-4-methyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(CO)C2CCC3C2(CCC4C3CC=C5C4(C(=O)C=CC5)C)C)COC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](CO)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=CC5)C)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
• InChI: InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19-,20-,22-,23+,24-,25+,26+,28+,29-,30+,32+,33-,34-/m0/s1
• InChI Key: GHOHERGSBUWNTN-LURIAKTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₁₀
• Molecular Weight: 616.70 g/mol
• Exact Mass: 616.32474772 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.33%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.49%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.67%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.44%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.19%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.53%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.39%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.22%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.79%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.45%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	87.26%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.68%	97.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.20%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	83.58%	95.93%
CHEMBL204	P00734	Thrombin	82.97%	96.01%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.52%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.15%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.73%	93.04%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.47%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.82%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.60%	97.25%

Plants that contains it

• Datura metel

Cross-Links

• PubChem: 14428176
• LOTUS: LTS0091559
• wikiData: Q105008636