3-[(1S,2S,4R,5S,6S,9S,10R,13R,15S,18S)-15-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]-2H-furan-5-one

Details

• Internal ID: 70ee4487-779e-4aa9-9119-83f9d8ebad29
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(1S,2S,4R,5S,6S,9S,10R,13R,15S,18S)-15-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-9-hydroxy-5,18-dimethyl-3-oxapentacyclo[8.8.0.02,4.05,9.013,18]octadecan-6-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3C5C(O5)C6(C4(CCC6C7=CC(=O)OC7)O)C)C)O)OC)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3[C@H]5[C@H](O5)[C@]6([C@@]4(CC[C@H]6C7=CC(=O)OC7)O)C)C)O)OC)O
• InChI: InChI=1S/C30H44O9/c1-14-22(32)25(35-4)23(33)27(37-14)38-17-7-9-28(2)16(12-17)5-6-19-21(28)24-26(39-24)29(3)18(8-10-30(19,29)34)15-11-20(31)36-13-15/h11,14,16-19,21-27,32-34H,5-10,12-13H2,1-4H3/t14-,16+,17-,18-,19+,21+,22-,23-,24-,25+,26-,27-,28-,29-,30-/m0/s1
• InChI Key: IMZJQCFFLONCLT-VCOSWKAASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₉
• Molecular Weight: 548.70 g/mol
• Exact Mass: 548.29853298 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: 1.00

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	98.76%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	95.13%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.71%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.15%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.01%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.60%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.25%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.09%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.05%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.99%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.51%	82.69%
CHEMBL3038469	P24941	CDK2/Cyclin A	86.37%	91.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.84%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.56%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.95%	97.36%
CHEMBL2581	P07339	Cathepsin D	81.95%	98.95%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.39%	98.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.31%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.95%	90.71%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 163194228
• LOTUS: LTS0058379
• wikiData: Q105116020