(2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 60dc85ad-d7b6-4d02-8096-922a2aef919a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(3S,8S,9S,10R,11S,13S,14S,16S,17R)-3,11-dihydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl]oxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CC3C4CC=C5CC(CCC5(C4C(CC3(C2C(C)C(CC=C(C)C)O)C)O)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4[C@H](C[C@@]3([C@H]2[C@H](C)[C@H](CC=C(C)C)O)C)O)C)O)O)O)O
• InChI: InChI=1S/C33H54O8/c1-16(2)7-10-23(35)17(3)26-25(41-31-30(39)29(38)28(37)18(4)40-31)14-22-21-9-8-19-13-20(34)11-12-32(19,5)27(21)24(36)15-33(22,26)6/h7-8,17-18,20-31,34-39H,9-15H2,1-6H3/t17-,18+,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30-,31+,32+,33+/m1/s1
• InChI Key: LRONDGZWCVNLRJ-WPMCRGPISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₈
• Molecular Weight: 578.80 g/mol
• Exact Mass: 578.38186868 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 3.10

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	98.80%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.79%	85.14%
CHEMBL226	P30542	Adenosine A1 receptor	95.90%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.39%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.92%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.92%	100.00%
CHEMBL2581	P07339	Cathepsin D	92.04%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.86%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.72%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.47%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.35%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.96%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.23%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.68%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.10%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.76%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%

Plants that contains it

• Ornithogalum saundersiae

Cross-Links

• PubChem: 10257602
• LOTUS: LTS0157801
• wikiData: Q105156245