[(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate

Details

• Internal ID: 95fe3b3d-1d5c-49fe-a0c3-032a4b79d0fc
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,2S,5S,6R,8S,9R,12S,13R,17S,18S,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-8-hydroxy-6,13-dimethyl-14-oxo-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-en-17-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7OC(=O)C)C)O6)C(O2)O)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[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]7OC(=O)C)C)O6)[C@H](O2)O)C)C
• InChI: InChI=1S/C30H38O8/c1-14-12-23(36-25(33)15(14)2)28(5)20-7-6-19-17-13-24-30(37-24)22(35-16(3)31)9-8-21(32)27(30,4)18(17)10-11-29(19,20)26(34)38-28/h8-9,17-20,22-24,26,34H,6-7,10-13H2,1-5H3/t17-,18+,19+,20-,22+,23-,24-,26+,27+,28-,29-,30-/m1/s1
• InChI Key: UCLKYVACLANLCC-ZZONCJOWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₈
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.25666817 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.80

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	96.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.06%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.46%	94.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	91.76%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.50%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.48%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.44%	90.93%
CHEMBL340	P08684	Cytochrome P450 3A4	87.42%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.71%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.65%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.01%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.68%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.37%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.28%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.96%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.95%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.79%	95.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.59%	95.71%
CHEMBL2581	P07339	Cathepsin D	83.45%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.35%	82.69%
CHEMBL5028	O14672	ADAM10	80.41%	97.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.19%	97.28%

Plants that contains it

• Dunalia brachyacantha

Cross-Links

• PubChem: 21670292
• LOTUS: LTS0209101
• wikiData: Q105269985