3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one

Details

• Internal ID: c192da7c-4ef8-4f10-ad12-6545ee4f98dd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-16-hydroxy-4,4,9,13,14-pentamethyl-17-(2,3,6-trihydroxy-6-methylhept-4-en-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C(C)(C(C=CC(C)(C)O)O)O)O)C)C)C)C3(C)C)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4C(=CCC5C4(C(=O)CC6(C5(CC(C6C(C)(C(C=CC(C)(C)O)O)O)O)C)C)C)C3(C)C)CO)O)O)O)O)O
• InChI: InChI=1S/C42H68O15/c1-19-28(47)30(49)32(51)35(54-19)57-33-31(50)29(48)23(18-43)55-36(33)56-27-13-11-21-20(38(27,4)5)10-12-24-39(6)16-22(44)34(40(39,7)17-26(46)41(21,24)8)42(9,53)25(45)14-15-37(2,3)52/h10,14-15,19,21-25,27-36,43-45,47-53H,11-13,16-18H2,1-9H3
• InChI Key: JJNGJQDTXWNKKW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₅
• Molecular Weight: 813.00 g/mol
• Exact Mass: 812.45582146 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.44%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.25%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.17%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.08%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.28%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.56%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.33%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.01%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	85.29%	94.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.08%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.87%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.75%	100.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	84.67%	98.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.58%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.06%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.21%	95.89%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.44%	97.33%
CHEMBL226	P30542	Adenosine A1 receptor	80.34%	95.93%

Plants that contains it

• Ibervillea sonorae

Cross-Links

• PubChem: 162910285
• LOTUS: LTS0071775
• wikiData: Q105129754