3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,13-tetramethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

Details

• Internal ID: f3b720d5-5f7b-4689-b519-6d50c1e99d16
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,4,8,13-tetramethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4C3(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C=O)C)C)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC(C)(CCC=C(C)C)C3CCC4C3(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C=O)C)C)O)O)O)O)O)O
• InChI: InChI=1S/C54H90O22/c1-24(2)10-9-16-53(8,76-48-44(68)40(64)37(61)28(73-48)22-69-46-42(66)38(62)34(58)25(3)70-46)31-12-11-30-51(31,6)18-14-32-52(30,7)17-13-29-50(4,5)33(15-19-54(29,32)23-57)74-49-45(41(65)36(60)27(21-56)72-49)75-47-43(67)39(63)35(59)26(20-55)71-47/h10,23,25-49,55-56,58-68H,9,11-22H2,1-8H3
• InChI Key: MHIVISHVCQJOKS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₂
• Molecular Weight: 1091.30 g/mol
• Exact Mass: 1090.59237449 g/mol
• Topological Polar Surface Area (TPSA): 354.00 Ų
• XlogP: 0.80

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	97.22%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.24%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	93.57%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.56%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.94%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.57%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.83%	86.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.18%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.02%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.11%	98.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.85%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.55%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	86.39%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.31%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.68%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.39%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.43%	91.24%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.21%	95.71%
CHEMBL5255	O00206	Toll-like receptor 4	83.17%	92.50%
CHEMBL1951	P21397	Monoamine oxidase A	82.79%	91.49%
CHEMBL5028	O14672	ADAM10	82.37%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.62%	99.17%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.47%	93.04%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.26%	97.14%
CHEMBL2094128	P24941	Cyclin-dependent kinase 2/cyclin A	80.69%	97.25%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.22%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.14%	94.33%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 162921404
• LOTUS: LTS0235631
• wikiData: Q105163830