(2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one

Details

• Internal ID: ea06cb58-fd39-4e78-af0f-812f5c6f8a00
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1R)-1-hydroxy-1-[(8R,9S,10R,13R,14R,17S)-14-hydroxy-10,13-dimethyl-1-oxo-3,4,7,8,9,11,12,15,16,17-decahydro-2H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC=C5C4(C(=O)CCC5)C)C)O)O)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)CCC5)C)C)O)O)CO
• InChI: InChI=1S/C28H40O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h8,19-21,23,29,32-33H,5-7,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
• InChI Key: QKPKTUVZMMGWLF-HZRISEJCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.28248899 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.60

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	99.05%	97.25%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.75%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.39%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	93.87%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.56%	93.04%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.47%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.67%	99.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.14%	82.69%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.69%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.81%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.44%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.98%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.87%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.28%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.10%	92.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.68%	93.03%
CHEMBL3401	O75469	Pregnane X receptor	80.58%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.42%	97.14%

Plants that contains it

• Ajuga parviflora

Cross-Links

• PubChem: 21668784
• LOTUS: LTS0051769
• wikiData: Q105223256