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

Details

• Internal ID: f86e7616-6158-45fa-b1a4-5cc134ee8db8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[2-[4,5-dihydroxy-2-[[12-hydroxy-17-(2-hydroxy-6-methylhept-5-en-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-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)OC7C(C(C(CO7)O)O)O)C)C)O)C)O)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)OC7C(C(C(CO7)O)O)O)C)C)O)C)O)C
• InChI: InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,58)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-41-38(35(55)33(53)26(19-48)60-41)64-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3
• InChI Key: LLXVPTXOKTYXHU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₇
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.53955108 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 2.50

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.92%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.72%	97.25%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	94.92%	95.58%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.10%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.85%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.92%	92.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.36%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	89.56%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.43%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.25%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.18%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	89.11%	94.75%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	88.63%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.12%	97.36%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	86.27%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.99%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.55%	97.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.54%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.35%	96.61%
CHEMBL1977	P11473	Vitamin D receptor	84.21%	99.43%
CHEMBL2581	P07339	Cathepsin D	83.74%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.60%	91.24%
CHEMBL1914	P06276	Butyrylcholinesterase	82.02%	95.00%
CHEMBL5028	O14672	ADAM10	81.72%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.62%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.52%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.65%	82.69%

Plants that contains it

• Centella asiatica

Cross-Links

• PubChem: 137796387
• LOTUS: LTS0153122
• wikiData: Q105153783