6-[3-[6-[[5-(3,4-dihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol

Details

• Internal ID: 8a1438ec-0d34-453d-b71d-04517173c834
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 6-[3-[6-[[5-(3,4-dihydroxyoxan-2-yl)oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4,5-tetrol
• SMILES (Canonical): CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(CCO7)O)O)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
• SMILES (Isomeric): CC(C1CCC2(C1(CCC3(C2CC=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)OC7C(C(CCO7)O)O)O)O)O)O)O)C)C)C)C(C(C(C(C)(C)O)O)O)O
• InChI: InChI=1S/C47H80O18/c1-21(30(50)35(55)39(58)44(4,5)59)22-13-15-47(8)28-11-9-23-24(45(28,6)16-17-46(22,47)7)10-12-29(43(23,2)3)64-42-36(56)33(53)32(52)27(63-42)20-61-41-37(57)34(54)38(26(19-48)62-41)65-40-31(51)25(49)14-18-60-40/h9,21-22,24-42,48-59H,10-20H2,1-8H3
• InChI Key: SDFHGIRWGGVCAC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₈
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.53446570 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: -0.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.67%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.01%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.64%	96.61%
CHEMBL2581	P07339	Cathepsin D	93.36%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	93.12%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.54%	97.29%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.44%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.44%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.15%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.04%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.47%	95.71%
CHEMBL1914	P06276	Butyrylcholinesterase	87.44%	95.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.16%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.81%	86.33%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.69%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.37%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.10%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.65%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.61%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.34%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.06%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.28%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.76%	92.62%
CHEMBL5028	O14672	ADAM10	82.68%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.67%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	82.22%	94.73%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.15%	100.00%
CHEMBL4208	P20618	Proteasome component C5	81.73%	90.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.22%	93.04%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.05%	97.36%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.63%	95.00%

Plants that contains it

• Momordica charantia

Cross-Links

• PubChem: 163050183
• LOTUS: LTS0088039
• wikiData: Q105250605