2-[2-[1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 1b03c2a5-9e36-4eda-acdb-8cfc7857d075
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[1-hydroxy-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2,5'-oxane]-2'-yl]propoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)CO2
• SMILES (Isomeric): CC(COC1C(C(C(C(O1)CO)O)O)O)C2CCC3(CCC4(C(C3O)CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)CO2
• InChI: InChI=1S/C42H72O15/c1-21(18-53-36-33(50)31(48)29(46)24(16-43)55-36)23-8-13-42(20-54-23)15-14-40(4)22(35(42)52)6-7-27-38(2)11-10-28(39(3,19-45)26(38)9-12-41(27,40)5)57-37-34(51)32(49)30(47)25(17-44)56-37/h21-37,43-52H,6-20H2,1-5H3
• InChI Key: KMOJTIJUVNLMTB-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: 1.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.62%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.73%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.96%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.66%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.80%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.61%	92.62%
CHEMBL4302	P08183	P-glycoprotein 1	86.46%	92.98%
CHEMBL2581	P07339	Cathepsin D	86.44%	98.95%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.54%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.65%	95.89%
CHEMBL1937	Q92769	Histone deacetylase 2	84.39%	94.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.91%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.59%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.50%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.42%	89.05%
CHEMBL2243	O00519	Anandamide amidohydrolase	81.41%	97.53%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.40%	89.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.62%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.21%	95.56%

Plants that contains it

• Impatiens balsamina

Cross-Links

• PubChem: 73092474
• LOTUS: LTS0091306
• wikiData: Q105143077