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

Details

• Internal ID: 5de52c8e-06cc-432a-885d-dbae82c8ac12
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-(3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
• InChI: InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3
• InChI Key: YNBYFOIDLBTOMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₂
• Molecular Weight: 755.00 g/mol
• Exact Mass: 754.48672766 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: 3.50

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	98.43%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.65%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.40%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.75%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.56%	82.69%
CHEMBL2179	P04062	Beta-glucocerebrosidase	90.96%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.96%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.85%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.98%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.89%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.91%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.24%	94.45%
CHEMBL2581	P07339	Cathepsin D	85.36%	98.95%
CHEMBL5028	O14672	ADAM10	83.50%	97.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.39%	96.61%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.09%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	82.75%	94.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.32%	97.21%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.25%	97.36%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.90%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.71%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.98%	92.62%
CHEMBL5957	P21589	5'-nucleotidase	80.86%	97.78%
CHEMBL1871	P10275	Androgen Receptor	80.83%	96.43%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.52%	80.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.04%	97.14%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 15574836
• LOTUS: LTS0217594
• wikiData: Q105350880