[3,4,5-Trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b3e95cc8-e4c0-4da3-9e4a-3aac3c1f6b08
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
SMILES (Isomeric)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)C
InChI	InChI=1S/C48H78O19/c1-43(2)13-15-48(42(61)67-41-38(60)35(57)32(54)26(65-41)20-62-39-36(58)33(55)30(52)24(18-49)63-39)16-14-46(5)22(23(48)17-43)7-8-28-44(3)11-10-29(45(4,21-51)27(44)9-12-47(28,46)6)66-40-37(59)34(56)31(53)25(19-50)64-40/h7,23-41,49-60H,8-21H2,1-6H3
InChI Key	NRVVDCANHAKYCV-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₈H₇₈O₁₉
Molecular Weight	959.10 g/mol
Exact Mass	958.51373025 g/mol
Topological Polar Surface Area (TPSA)	315.00 Å²
XlogP	0.70

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	97.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.99%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.14%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.70%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.25%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	86.09%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.01%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.87%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.02%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.00%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.45%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.96%	95.89%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.63%	86.92%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.42%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.91%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.30%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.16%	97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Fatsia japonica

Hedera colchica

Hedera helix

Stauntonia hexaphylla