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

Details

• Internal ID: bd964940-290d-41bf-9f22-e43ed76ca1ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-(6-methylhepta-1,5-dien-2-yl)-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C
• SMILES (Isomeric): CC(=CCCC(=C)C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)C
• InChI: InChI=1S/C42H70O12/c1-21(2)10-9-11-22(3)23-12-16-42(8)30(23)24(45)18-28-40(6)15-14-29(39(4,5)27(40)13-17-41(28,42)7)53-38-36(34(49)32(47)26(20-44)52-38)54-37-35(50)33(48)31(46)25(19-43)51-37/h10,23-38,43-50H,3,9,11-20H2,1-2,4-8H3
• InChI Key: KWDWBAISZWOAHD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₂
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.48672766 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 5.40

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	97.95%	91.11%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	96.11%	95.58%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.61%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.70%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.34%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.32%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.17%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	87.82%	98.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.75%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.48%	91.24%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.34%	96.61%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.08%	100.00%
CHEMBL233	P35372	Mu opioid receptor	83.37%	97.93%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.26%	95.83%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.10%	82.69%
CHEMBL5255	O00206	Toll-like receptor 4	83.03%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.49%	96.21%
CHEMBL2996	Q05655	Protein kinase C delta	82.29%	97.79%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	82.20%	91.83%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.18%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.11%	85.30%
CHEMBL1937	Q92769	Histone deacetylase 2	81.89%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	81.67%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.17%	92.62%
CHEMBL3589	P55263	Adenosine kinase	80.29%	98.05%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.23%	82.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.18%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.17%	95.89%

Plants that contains it

• Centella asiatica
• Panax ginseng
• Panax notoginseng

Cross-Links

• PubChem: 59806995
• LOTUS: LTS0252633
• wikiData: Q105146881