16-Deacetyliochromolide

Details

• Internal ID: b7012ffb-0d9b-4928-b06f-48624f32480d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,14S,15R,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-6,14-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2C(CC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)C
• InChI: InChI=1S/C28H38O6/c1-13-10-20(33-25(32)14(13)2)15(3)24-19(29)12-18-16-11-23-28(34-23)22(31)7-6-21(30)27(28,5)17(16)8-9-26(18,24)4/h6-7,15-20,22-24,29,31H,8-12H2,1-5H3/t15-,16-,17+,18+,19+,20-,22+,23-,24+,26+,27+,28-/m1/s1
• InChI Key: SRYIGVUIFUEHSZ-LBVAZTCYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₆
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.26683893 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 3.20

Synonyms

• CHEMBL465677

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	96.94%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.93%	95.56%
CHEMBL1914	P06276	Butyrylcholinesterase	90.59%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.56%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.12%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.50%	97.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.72%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	84.44%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.62%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.76%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.58%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.62%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.95%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.91%	90.71%
CHEMBL1871	P10275	Androgen Receptor	80.50%	96.43%

Plants that contains it

• Dunalia brachyacantha

Cross-Links

• PubChem: 44566999
• LOTUS: LTS0142473
• wikiData: Q105259514