6-[(8a-Carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

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	0b4db714-1a39-473f-a4bd-7f48a5a00a6d
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	6-[(8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
SMILES (Isomeric)	CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)OC7C(C(C(O7)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
InChI	InChI=1S/C41H64O13/c1-36(2)14-16-41(35(49)50)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-34-29(46)27(44)30(31(54-34)32(47)48)53-33-28(45)26(43)22(19-42)51-33/h8,21-31,33-34,42-46H,9-19H2,1-7H3,(H,47,48)(H,49,50)
InChI Key	DDHCJXBGKMDIFP-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₁H₆₄O₁₃
Molecular Weight	764.90 g/mol
Exact Mass	764.43469209 g/mol
Topological Polar Surface Area (TPSA)	213.00 Å²
XlogP	4.60

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	96.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.05%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.93%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.56%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.19%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.57%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	83.24%	92.50%
CHEMBL221	P23219	Cyclooxygenase-1	81.66%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.64%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.11%	95.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.80%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.47%	97.36%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.23%	97.33%
CHEMBL5028	O14672	ADAM10	80.09%	97.50%

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.

Anemone narcissiflora