3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

Details

• Internal ID: bc49a1db-03bd-46f8-8ca1-d92de2cf7fc9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5R,8R,9S,10S,11R,13R,14S,17R)-3-[(2S,3R,4S,6R)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-11,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1CC(C(C(O1)OC2CCC3(C(C2)CCC4C3C(CC5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)O
• SMILES (Isomeric): C[C@@H]1C[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](C[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O
• InChI: InChI=1S/C29H44O8/c1-15-10-21(30)25(33)26(36-15)37-18-6-8-27(2)17(12-18)4-5-20-24(27)22(31)13-28(3)19(7-9-29(20,28)34)16-11-23(32)35-14-16/h11,15,17-22,24-26,30-31,33-34H,4-10,12-14H2,1-3H3/t15-,17-,18+,19-,20-,21+,22-,24-,25-,26+,27+,28-,29+/m1/s1
• InChI Key: JWRCSUPQDJUOIK-TZXUEIFNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₈
• Molecular Weight: 520.70 g/mol
• Exact Mass: 520.30361836 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 1.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	97.10%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	96.07%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.35%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.25%	82.69%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.02%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.11%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.06%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.98%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.09%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.96%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.61%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.36%	94.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	82.20%	91.38%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.83%	97.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.31%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	81.17%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.05%	99.23%

Plants that contains it

• Anodendron affine

Cross-Links

• PubChem: 101634649
• LOTUS: LTS0086241
• wikiData: Q105136317