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

Details

• Internal ID: 9a338766-be4c-4c9b-a084-a832066ca5bb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: 6-[3,12-dihydroxy-4,4,8,10,14-pentamethyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-1-en-3-one
• SMILES (Canonical): CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
• SMILES (Isomeric): CC(=C)C(=O)CCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O
• InChI: InChI=1S/C42H70O15/c1-19(2)21(45)10-14-42(8,57-37-34(53)32(51)30(49)25(18-44)56-37)20-9-13-40(6)28(20)22(46)15-26-39(5)12-11-27(47)38(3,4)35(39)23(16-41(26,40)7)54-36-33(52)31(50)29(48)24(17-43)55-36/h20,22-37,43-44,46-53H,1,9-18H2,2-8H3
• InChI Key: KJZQRDAZSWKILI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₇₀O₁₅
• Molecular Weight: 815.00 g/mol
• Exact Mass: 814.47147152 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 1.30

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	98.66%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.02%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.71%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.67%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.27%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.95%	86.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.85%	96.21%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	89.34%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.30%	100.00%
CHEMBL2581	P07339	Cathepsin D	88.29%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	87.21%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.85%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.64%	96.77%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.47%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.01%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.87%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	84.49%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.44%	97.36%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.14%	100.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.33%	91.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.07%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.80%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.68%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.48%	89.00%

Plants that contains it

• Panax vietnamensis

Cross-Links

• PubChem: 85212084
• LOTUS: LTS0250256
• wikiData: Q105142070