(1S,2R,6R,7R,9R,11R,12R,14R,16S,17S)-16-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one

Details

• Internal ID: 0d15cdef-0b7f-4bb1-a377-206b4ec6ccdb
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2R,6R,7R,9R,11R,12R,14R,16S,17S)-16-[(1R)-1-[(2S)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,17-dimethyl-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-3-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C23C(O2)CC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@@H](C1)[C@](C)([C@]23[C@H](O2)C[C@H]4[C@@]3(CC[C@H]5[C@@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@H]7O)C)O6)C)O)C
• InChI: InChI=1S/C28H36O7/c1-13-10-20(33-23(31)14(13)2)26(5,32)28-22(35-28)12-17-15-11-21-27(34-21)19(30)7-6-18(29)25(27,4)16(15)8-9-24(17,28)3/h6-7,15-17,19-22,30,32H,8-12H2,1-5H3/t15-,16-,17+,19+,20-,21+,22+,24-,25-,26+,27+,28+/m0/s1
• InChI Key: ONOYEGAYNUISOH-VUJGYIOFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₇
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.24610348 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 1.70

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.28%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.20%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.69%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.10%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.89%	97.09%
CHEMBL1914	P06276	Butyrylcholinesterase	85.82%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.38%	93.04%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.05%	96.61%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.22%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.94%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.55%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.54%	91.11%
CHEMBL1871	P10275	Androgen Receptor	82.79%	96.43%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.98%	82.69%
CHEMBL2581	P07339	Cathepsin D	81.90%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.60%	89.00%
CHEMBL2996	Q05655	Protein kinase C delta	81.39%	97.79%
CHEMBL1902	P62942	FK506-binding protein 1A	81.17%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.28%	96.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.24%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.14%	95.89%

Plants that contains it

• Tubocapsicum anomalum

Cross-Links

• PubChem: 160045434
• LOTUS: LTS0219371
• wikiData: Q105194995