2-[[3,12-dihydroxy-4,4,8,10-tetramethyl-17-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 683c6ab4-0373-4ff4-993c-111e10e3e89c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[[3,12-dihydroxy-4,4,8,10-tetramethyl-17-[2-methyl-5-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl]oxolan-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-14-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)C
• SMILES (Isomeric): CC1(C2CCC3(C(C2(CCC1O)C)CC(C4C3(CCC4C5(CCC(O5)C(C)(C)OC6C(C(C(C(O6)CO)O)O)O)C)COC7C(C(C(C(O7)CO)O)O)O)O)C)C
• InChI: InChI=1S/C42H72O15/c1-37(2)24-9-13-40(6)25(39(24,5)12-10-26(37)46)16-21(45)28-20(8-15-42(28,40)19-53-35-33(51)31(49)29(47)22(17-43)54-35)41(7)14-11-27(56-41)38(3,4)57-36-34(52)32(50)30(48)23(18-44)55-36/h20-36,43-52H,8-19H2,1-7H3
• InChI Key: IFSYASKMVRUNPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₅
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.48712159 g/mol
• Topological Polar Surface Area (TPSA): 248.00 Ų
• XlogP: 1.30

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	97.76%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.70%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.68%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	96.56%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.47%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	95.28%	89.05%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.57%	96.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.12%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	91.16%	92.98%
CHEMBL259	P32245	Melanocortin receptor 4	90.41%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.25%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.39%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.30%	95.89%
CHEMBL1871	P10275	Androgen Receptor	86.36%	96.43%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	86.10%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.81%	95.93%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.04%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	84.91%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.81%	86.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.74%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	84.72%	94.75%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.08%	95.58%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.29%	96.90%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.49%	91.03%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.12%	96.77%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.89%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.81%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.40%	92.50%
CHEMBL5028	O14672	ADAM10	80.33%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.31%	95.89%

Plants that contains it

• Corchorus olitorius

Cross-Links

• PubChem: 14683240
• LOTUS: LTS0247273
• wikiData: Q105112367