(1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-5,13-dihydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one

Details

• Internal ID: f2516d3b-62ca-4285-a93f-0b213180bdd5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-5,13-dihydroxy-15-[(1S)-1-[(2S)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(C(CC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)O)C)CO
• SMILES (Isomeric): CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)O)C)CO
• InChI: InChI=1S/C28H38O7/c1-13-10-19(34-25(32)15(13)12-29)14(2)16-7-8-17-22-18(11-21(31)26(16,17)3)27(4)20(30)6-5-9-28(27,33)24-23(22)35-24/h5-6,14,16-19,21-24,29,31,33H,7-12H2,1-4H3/t14-,16+,17-,18-,19-,21-,22-,23-,24-,26+,27-,28-/m0/s1
• InChI Key: ZYXVOZNURJLMFP-YQYHPOPMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 117.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.07%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.01%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.34%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.80%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.29%	96.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.65%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	90.34%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.11%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.46%	86.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.27%	88.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.80%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.66%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.65%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.02%	95.89%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.58%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.46%	96.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.45%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	83.45%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.32%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.85%	93.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.25%	94.75%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 163195062
• LOTUS: LTS0192188
• wikiData: Q105386526