(1S,2S,4S,5R,7R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one

Details

• Internal ID: cfabb894-753b-4e1d-b7ac-16810c186f32
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4S,5R,7R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,7,15-trihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-9-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2(CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)CC(C6)O)C)O)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C[C@@H](C6)O)C)O)C)O)C
• InChI: InChI=1S/C28H40O7/c1-13-10-19(34-24(31)14(13)2)15(3)27(32)9-7-17-21-18(6-8-25(17,27)4)26(5)20(30)11-16(29)12-28(26,33)23-22(21)35-23/h15-19,21-23,29,32-33H,6-12H2,1-5H3/t15-,16+,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
• InChI Key: LYTPPHMBCJHGQC-WRKXBZDGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₇
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.27740361 g/mol
• Topological Polar Surface Area (TPSA): 117.00 Ų
• XlogP: 1.90

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.51%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.08%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.35%	97.25%
CHEMBL220	P22303	Acetylcholinesterase	91.25%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	90.83%	94.75%
CHEMBL4302	P08183	P-glycoprotein 1	88.93%	92.98%
CHEMBL1914	P06276	Butyrylcholinesterase	88.04%	95.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL299	P17252	Protein kinase C alpha	87.95%	98.03%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.86%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.62%	97.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.99%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.05%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.81%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.41%	90.71%
CHEMBL4072	P07858	Cathepsin B	85.12%	93.67%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.02%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.91%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.89%	93.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.36%	90.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.07%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.01%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.93%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.02%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.49%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.88%	94.00%

Plants that contains it

• Withania somnifera

Cross-Links

• PubChem: 21574484
• LOTUS: LTS0073473
• wikiData: Q105159568