Antiaroside G

Details

• Internal ID: cf40280a-3721-4c2a-8e2d-94c676b4fc40
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: (3S,5S,8R,9S,10S,12R,13S,14S,17R)-5,12,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C(=O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C(=O)O)O)O)O
• InChI: InChI=1S/C29H42O12/c1-13-21(32)22(33)23(34)24(40-13)41-15-3-7-28(25(35)36)18-10-19(30)26(2)16(14-9-20(31)39-12-14)5-8-29(26,38)17(18)4-6-27(28,37)11-15/h9,13,15-19,21-24,30,32-34,37-38H,3-8,10-12H2,1-2H3,(H,35,36)/t13-,15-,16+,17+,18-,19+,21-,22+,23+,24+,26-,27-,28+,29-/m0/s1
• InChI Key: PQWNIWYZNGKIOH-MYORHWLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₁₂
• Molecular Weight: 582.60 g/mol
• Exact Mass: 582.26762677 g/mol
• Topological Polar Surface Area (TPSA): 203.00 Ų
• XlogP: -1.80

Synonyms

• CHEMBL1169852

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	97.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.19%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.46%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.34%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.21%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.24%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.09%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.00%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.17%	81.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.15%	94.45%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.16%	93.04%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.19%	96.77%
CHEMBL4208	P20618	Proteasome component C5	81.28%	90.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.82%	92.50%

Plants that contains it

• Antiaris toxicaria

Cross-Links

• PubChem: 49799052
• LOTUS: LTS0132393
• wikiData: Q105213506