Licoricesaponin E2

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	f29d7798-0e67-4d2f-a1eb-a23caaf61093
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC8(CC7OC8=O)C)C)C)C)C
SMILES (Isomeric)	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O
InChI	InChI=1S/C42H60O16/c1-37(2)20-8-11-42(7)31(19(43)14-17-18-15-38(3)16-22(55-36(38)53)39(18,4)12-13-41(17,42)6)40(20,5)10-9-21(37)54-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h14,18,20-31,34-35,44-48H,8-13,15-16H2,1-7H3,(H,49,50)(H,51,52)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39+,40-,41+,42+/m0/s1
InChI Key	ACCYCJOHUMRMMV-NHJGESHHSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₆₀O₁₆
Molecular Weight	820.90 g/mol
Exact Mass	820.38813582 g/mol
Topological Polar Surface Area (TPSA)	256.00 Å²
XlogP	3.20
Atomic LogP (AlogP)	1.70
H-Bond Acceptor	14
H-Bond Donor	7
Rotatable Bonds	6

Synonyms

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Licorice-saponin E2

119417-96-8

BP0AR0WUZQ

UNII-BP0AR0WUZQ

4,2-(Epoxymethano)picene, beta-D-glucopyranosiduronic acid deriv.

beta-D-Glucopyranosiduronic acid, (3beta,20beta,22beta)-22,29-epoxy-11,29-dioxoolean-12-en-3-yl 2-o-beta-D-glucopyranuronosyl-

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

CHEMBL3314502

CHEBI:192216

AKOS040761985

There are more than 10 synonyms. If you wish to see them all click here.

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	+	0.9301	93.01%
Caco-2	-	0.8805	88.05%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8037	80.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3193	31.93%
OATP1B3 inhibitior	+	0.8927	89.27%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.5741	57.41%
P-glycoprotein inhibitior	+	0.7635	76.35%
P-glycoprotein substrate	-	0.6824	68.24%
CYP3A4 substrate	+	0.7304	73.04%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8976	89.76%
CYP3A4 inhibition	-	0.7849	78.49%
CYP2C9 inhibition	-	0.7993	79.93%
CYP2C19 inhibition	-	0.8926	89.26%
CYP2D6 inhibition	-	0.9369	93.69%
CYP1A2 inhibition	-	0.7678	76.78%
CYP2C8 inhibition	+	0.6893	68.93%
CYP inhibitory promiscuity	-	0.9357	93.57%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4756	47.56%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9075	90.75%
Skin irritation	-	0.5361	53.61%
Skin corrosion	-	0.8984	89.84%
Ames mutagenesis	-	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4211	42.11%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	+	0.5658	56.58%
skin sensitisation	-	0.8164	81.64%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6593	65.93%
Acute Oral Toxicity (c)	III	0.3808	38.08%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	-	0.7571	75.71%
Glucocorticoid receptor binding	+	0.7295	72.95%
Aromatase binding	+	0.6687	66.87%
PPAR gamma	+	0.7882	78.82%
Honey bee toxicity	-	0.7311	73.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9903	99.03%

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
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	97.05%	94.78%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.72%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.99%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.73%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	88.55%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.82%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.65%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.02%	98.95%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.60%	96.38%
CHEMBL5255	O00206	Toll-like receptor 4	84.58%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.37%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.07%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.61%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.80%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.32%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.06%	86.33%

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.

Glycyrrhiza glabra

Glycyrrhiza inflata

Glycyrrhiza uralensis

Mitracarpus hirtus