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

Details

• Internal ID: 6f4c8da9-7728-4e45-885d-cbd98e5df0fd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
• IUPAC Name: 3-[(3S,5S,8S,9S,10R,11R,13S,14R,17S)-5,11-dihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C4C(CCC3(C2)O)C5CCC(C5(CC4O)C)C6=CC(=O)OC6)C)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]4[C@@H](CC[C@@]3(C2)O)[C@H]5CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)C)O)O)O
• InChI: InChI=1S/C29H44O9/c1-14-23(32)24(33)25(34)26(37-14)38-16-6-8-28(3)22-17(7-9-29(28,35)11-16)19-5-4-18(15-10-21(31)36-13-15)27(19,2)12-20(22)30/h10,14,16-20,22-26,30,32-35H,4-9,11-13H2,1-3H3/t14-,16-,17-,18+,19+,20+,22+,23-,24+,25+,26-,27+,28+,29-/m0/s1
• InChI Key: RXFMKFGXHCVSNT-ABSNANKMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₄O₉
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.29853298 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 1.10

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	98.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.10%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.44%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.83%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.24%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.12%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.74%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.87%	96.77%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.42%	81.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.17%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.95%	94.45%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.93%	94.78%
CHEMBL2581	P07339	Cathepsin D	86.77%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.05%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.30%	94.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.91%	98.46%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.07%	89.00%
CHEMBL1871	P10275	Androgen Receptor	81.52%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.10%	93.04%

Plants that contains it

• Convallaria majalis

Cross-Links

• PubChem: 163031278
• LOTUS: LTS0070856
• wikiData: Q105246982