NCGC00169718-03_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]-

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	4148c89e-7b0d-475a-a5c1-bb263b0b25b4
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid
SMILES (Canonical)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
SMILES (Isomeric)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI	InChI=1S/C36H56O12/c1-17-9-12-36(30(45)48-28-25(41)24(40)23(39)20(16-37)47-28)14-13-32(3)18(26(36)35(17,6)46)7-8-21-31(2)15-19(38)27(42)34(5,29(43)44)22(31)10-11-33(21,32)4/h7,17,19-28,37-42,46H,8-16H2,1-6H3,(H,43,44)
InChI Key	YXSQSVWHKZZWDD-UHFFFAOYSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₆O₁₂
Molecular Weight	680.80 g/mol
Exact Mass	680.37717722 g/mol
Topological Polar Surface Area (TPSA)	214.00 Å²
XlogP	2.40
Atomic LogP (AlogP)	1.50
H-Bond Acceptor	11
H-Bond Donor	8
Rotatable Bonds	4

Synonyms

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Compound NP-000893

MEGxp0_000350

ACon1_001057

AKOS040740111

NCGC00169718-01

NCGC00169718-03

FT-0775930

NCGC00169718-03_C36H56O12_beta-D-Glucopyranose, 1-O-[(2alpha,3beta,5xi,9xi)-2,3,19,24-tetrahydroxy-24,28-dioxours-12-en-28-yl]-

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 (%)
Human Intestinal Absorption	+	0.8150	81.50%
Caco-2	-	0.8485	84.85%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8488	84.88%
OATP2B1 inhibitior	-	0.7269	72.69%
OATP1B1 inhibitior	+	0.8199	81.99%
OATP1B3 inhibitior	-	0.2676	26.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5340	53.40%
BSEP inhibitior	-	0.5810	58.10%
P-glycoprotein inhibitior	+	0.7096	70.96%
P-glycoprotein substrate	-	0.6215	62.15%
CYP3A4 substrate	+	0.7001	70.01%
CYP2C9 substrate	-	0.8064	80.64%
CYP2D6 substrate	-	0.8740	87.40%
CYP3A4 inhibition	-	0.6948	69.48%
CYP2C9 inhibition	-	0.9001	90.01%
CYP2C19 inhibition	-	0.9156	91.56%
CYP2D6 inhibition	-	0.9492	94.92%
CYP1A2 inhibition	-	0.8087	80.87%
CYP2C8 inhibition	+	0.5909	59.09%
CYP inhibitory promiscuity	-	0.9581	95.81%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7100	71.00%
Eye corrosion	-	0.9911	99.11%
Eye irritation	-	0.9181	91.81%
Skin irritation	+	0.5307	53.07%
Skin corrosion	-	0.9478	94.78%
Ames mutagenesis	-	0.8540	85.40%
Human Ether-a-go-go-Related Gene inhibition	+	0.7126	71.26%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	-	0.8500	85.00%
skin sensitisation	-	0.9272	92.72%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6998	69.98%
Acute Oral Toxicity (c)	III	0.7122	71.22%
Estrogen receptor binding	+	0.6752	67.52%
Androgen receptor binding	+	0.7439	74.39%
Thyroid receptor binding	-	0.5575	55.75%
Glucocorticoid receptor binding	+	0.6904	69.04%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.6904	69.04%
Honey bee toxicity	-	0.7885	78.85%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6250	62.50%
Fish aquatic toxicity	+	0.9622	96.22%

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.66%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.22%	97.09%
CHEMBL2581	P07339	Cathepsin D	90.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.15%	97.25%
CHEMBL4072	P07858	Cathepsin B	87.20%	93.67%
CHEMBL5255	O00206	Toll-like receptor 4	85.63%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.93%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.54%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.45%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.87%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.11%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.89%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.61%	95.93%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	80.83%	95.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.56%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.22%	94.45%

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.

Chaenomeles sinensis

Quercus robur

Rubus chingii var. suavissimus

Rubus coreanus

Rubus ellipticus

Rubus rigidus

Trachelospermum asiaticum