Quercilicoside A

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	bb2f06c2-a625-40a6-b843-c4a475590fea
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)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)CO)O)O)C)C)C2C1(C)O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O
InChI	InChI=1S/C36H58O11/c1-18-9-12-36(30(44)47-29-26(42)25(41)24(40)21(16-37)46-29)14-13-33(4)19(27(36)35(18,6)45)7-8-23-31(2)15-20(39)28(43)32(3,17-38)22(31)10-11-34(23,33)5/h7,18,20-29,37-43,45H,8-17H2,1-6H3
InChI Key	WKKBYJLXSKPKSC-UHFFFAOYSA-N
Popularity	9 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₆H₅₈O₁₁
Molecular Weight	666.80 g/mol
Exact Mass	666.39791266 g/mol
Topological Polar Surface Area (TPSA)	197.00 Å²
XlogP	2.50
Atomic LogP (AlogP)	1.41
H-Bond Acceptor	11
H-Bond Donor	8
Rotatable Bonds	4

Synonyms

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

87340-30-5

Compound NP-022874

CHEBI:168117

AKOS040737614

FT-0775927

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	+	0.7816	78.16%
Caco-2	-	0.8369	83.69%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8204	82.04%
OATP2B1 inhibitior	-	0.5827	58.27%
OATP1B1 inhibitior	+	0.8512	85.12%
OATP1B3 inhibitior	-	0.3793	37.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6776	67.76%
BSEP inhibitior	-	0.5997	59.97%
P-glycoprotein inhibitior	+	0.6777	67.77%
P-glycoprotein substrate	-	0.6591	65.91%
CYP3A4 substrate	+	0.7093	70.93%
CYP2C9 substrate	-	0.7922	79.22%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8962	89.62%
CYP2C9 inhibition	-	0.9176	91.76%
CYP2C19 inhibition	-	0.8899	88.99%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.8393	83.93%
CYP2C8 inhibition	+	0.5747	57.47%
CYP inhibitory promiscuity	-	0.9592	95.92%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6960	69.60%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9205	92.05%
Skin irritation	-	0.5684	56.84%
Skin corrosion	-	0.9512	95.12%
Ames mutagenesis	-	0.8370	83.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7434	74.34%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.8125	81.25%
skin sensitisation	-	0.9134	91.34%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.6137	61.37%
Acute Oral Toxicity (c)	III	0.7112	71.12%
Estrogen receptor binding	+	0.6114	61.14%
Androgen receptor binding	+	0.7482	74.82%
Thyroid receptor binding	-	0.5559	55.59%
Glucocorticoid receptor binding	+	0.6671	66.71%
Aromatase binding	+	0.6299	62.99%
PPAR gamma	+	0.6444	64.44%
Honey bee toxicity	-	0.7818	78.18%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9323	93.23%

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	97.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.42%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.39%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.33%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.17%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.73%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.21%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.08%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.23%	91.07%
CHEMBL5255	O00206	Toll-like receptor 4	84.86%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.33%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.44%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.42%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.45%	92.94%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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