Erysimin

Details

• Internal ID: 222d4035-5d13-4f24-b761-cf6c96ec8089
• 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,13R,14S,17R)-3-[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5,14-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H](CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O
• InChI: InChI=1S/C29H42O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,15-16,18-22,24-25,31,33-35H,3-10,12-14H2,1-2H3/t16-,18+,19-,20+,21-,22+,24?,25-,26-,27+,28+,29+/m1/s1
• InChI Key: QBILRDAMJUPXCX-CVQBKGQPSA-N
• Popularity: 152 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₉
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.28288291 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 0.30

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	97.29%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.37%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.29%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.01%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.18%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.05%	82.69%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.52%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.75%	85.14%
CHEMBL4208	P20618	Proteasome component C5	88.68%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.14%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.66%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.02%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.51%	96.77%
CHEMBL2581	P07339	Cathepsin D	83.87%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.84%	97.14%
CHEMBL1871	P10275	Androgen Receptor	83.40%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.56%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.46%	90.24%

Plants that contains it

• Erysimum cheiri
• Erysimum contractum
• Erysimum crepidifolium
• Erysimum leptophyllum
• Erysimum pulchellum
• Rosa villosa

Cross-Links

• PubChem: 12303929
• LOTUS: LTS0082405
• wikiData: Q105248494