[5-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-6-[[17-[3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-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]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate

Details

• Internal ID: 7f4d277c-cd69-416f-8b08-a67c220bd4eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: [5-(5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-6-[[17-[3-hydroxy-5-(2-methylprop-1-enyl)-2-oxooxolan-3-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]-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]methyl acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7=O)C=C(C)C)O)C)COC(=O)C)O)OC8C(C(C(CO8)O)O)O)O)O)OC(=O)C
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C(CCC6(C5(CCC4C3(C)C)C)C)C7(CC(OC7=O)C=C(C)C)O)C)COC(=O)C)O)OC8C(C(C(CO8)O)O)O)O)O)OC(=O)C
• InChI: InChI=1S/C51H80O19/c1-23(2)19-27-20-51(61,46(60)66-27)29-13-17-49(9)28(29)11-12-33-48(8)16-15-34(47(6,7)32(48)14-18-50(33,49)10)68-45-42(70-44-39(59)37(57)40(24(3)64-44)65-26(5)53)41(36(56)31(67-45)22-62-25(4)52)69-43-38(58)35(55)30(54)21-63-43/h19,24,27-45,54-59,61H,11-18,20-22H2,1-10H3
• InChI Key: GNPHDYIUBQNJSR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₁₉
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.52938032 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 3.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.19%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.52%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.03%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.02%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.92%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.64%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	89.19%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	88.94%	95.93%
CHEMBL2581	P07339	Cathepsin D	88.82%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.00%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	87.44%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.83%	97.36%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.51%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	85.34%	91.19%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	84.77%	91.83%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.60%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.52%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.93%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.17%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.89%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.79%	97.09%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.02%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.82%	97.14%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 72973747
• LOTUS: LTS0070130
• wikiData: Q105013037