2-[6-methyl-2-(2,3,12-trihydroxy-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)hept-5-en-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

Details

• Internal ID: 3dd477be-ba71-4010-8d0d-0b2cccb6afac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 2-[6-methyl-2-(2,3,12-trihydroxy-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)hept-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(CC(C(C4(C)C)O)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(CC(C(C4(C)C)O)O)C)C)O)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)C
• InChI: InChI=1S/C41H70O13/c1-20(2)10-9-13-41(8,54-36-33(49)31(47)30(46)25(53-36)19-52-35-32(48)29(45)24(44)18-51-35)21-11-14-40(7)28(21)22(42)16-27-38(5)17-23(43)34(50)37(3,4)26(38)12-15-39(27,40)6/h10,21-36,42-50H,9,11-19H2,1-8H3
• InChI Key: OEMQITJTOWBBPI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₀O₁₃
• Molecular Weight: 771.00 g/mol
• Exact Mass: 770.48164228 g/mol
• Topological Polar Surface Area (TPSA): 219.00 Ų
• XlogP: 2.60

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	99.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.83%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	92.78%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.19%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.74%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.30%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.94%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.38%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.85%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.76%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.96%	97.14%
CHEMBL2581	P07339	Cathepsin D	84.26%	98.95%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.69%	96.90%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.81%	95.71%
CHEMBL1937	Q92769	Histone deacetylase 2	82.15%	94.75%
CHEMBL5028	O14672	ADAM10	81.90%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.92%	94.45%
CHEMBL5957	P21589	5'-nucleotidase	80.82%	97.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 73157091
• LOTUS: LTS0073247
• wikiData: Q105190378