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

Details

• Internal ID: 3d8345af-30e1-4fbd-9203-a369fba7131d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,4R,5S,10R,11S,14R,15R,18S)-15-[(1S)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,10,14-trimethyl-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(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)C)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@H]2CC[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=CC6)C)C)C)C
• InChI: InChI=1S/C29H40O4/c1-15-14-21(32-26(31)16(15)2)17(3)18-9-10-19-23-20(11-13-27(18,19)4)29(6)22(30)8-7-12-28(29,5)25-24(23)33-25/h7-8,17-21,23-25H,9-14H2,1-6H3/t17-,18+,19-,20-,21-,23-,24-,25-,27+,28+,29-/m0/s1
• InChI Key: YQOZLXLHUHCYAC-OKKDRMPZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₄
• Molecular Weight: 452.60 g/mol
• Exact Mass: 452.29265975 g/mol
• Topological Polar Surface Area (TPSA): 55.90 Ų
• XlogP: 6.10

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	95.35%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.65%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.75%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.65%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.80%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.15%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.03%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.54%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.61%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.43%	94.75%
CHEMBL2581	P07339	Cathepsin D	85.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.28%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.45%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.02%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.81%	97.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.66%	93.40%
CHEMBL221	P23219	Cyclooxygenase-1	82.73%	90.17%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.23%	90.08%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	81.91%	83.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	81.78%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.27%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.09%	86.00%

Plants that contains it

• Mandragora officinarum

Cross-Links

• PubChem: 162916046
• LOTUS: LTS0203594
• wikiData: Q105352423