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

Details

• Internal ID: 4ed09fcc-a549-4e61-87a8-a440ae0666b0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-6-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=C)CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(=C)CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C42H72O14/c1-20(2)10-9-13-42(8,56-37-34(52)32(50)30(48)25(19-44)55-37)21-11-15-40(6)28(21)22(45)16-26-39(5)14-12-27(46)38(3,4)35(39)23(17-41(26,40)7)53-36-33(51)31(49)29(47)24(18-43)54-36/h21-37,43-52H,1,9-19H2,2-8H3
• InChI Key: YJHFMTYWOUMCFA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₂O₁₄
• Molecular Weight: 801.00 g/mol
• Exact Mass: 800.49220697 g/mol
• Topological Polar Surface Area (TPSA): 239.00 Ų
• XlogP: 2.80

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	98.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.35%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	95.61%	97.79%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.79%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.53%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	89.33%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.85%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.32%	92.94%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.96%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.91%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.20%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.94%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.16%	82.69%
CHEMBL259	P32245	Melanocortin receptor 4	83.14%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	81.80%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	81.79%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.48%	97.14%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	80.51%	94.01%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.50%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	80.34%	97.86%

Plants that contains it

• Panax ginseng
• Panax notoginseng

Cross-Links

• PubChem: 162947300
• LOTUS: LTS0079739
• wikiData: Q105349261