Uralsaponin C

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	83aca003-190a-4284-91d0-01cbad658468
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)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-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(C6CC(CC7O)(C)CO)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@@](C[C@H]5O)(C)CO)C)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O
InChI	InChI=1S/C42H64O16/c1-37(2)21-8-11-42(7)32(20(44)14-18-19-15-38(3,17-43)16-22(45)39(19,4)12-13-41(18,42)6)40(21,5)10-9-23(37)55-36-31(27(49)26(48)30(57-36)34(53)54)58-35-28(50)24(46)25(47)29(56-35)33(51)52/h14,19,21-32,35-36,43,45-50H,8-13,15-17H2,1-7H3,(H,51,52)(H,53,54)/t19-,21-,22+,23-,24-,25-,26-,27-,28+,29-,30-,31+,32+,35-,36+,38+,39+,40-,41+,42+/m0/s1
InChI Key	ZFSRTFFNWLQWAO-UEFFDLHQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄₂H₆₄O₁₆
Molecular Weight	824.90 g/mol
Exact Mass	824.41943595 g/mol
Topological Polar Surface Area (TPSA)	270.00 Å²
XlogP	2.50
Atomic LogP (AlogP)	1.12
H-Bond Acceptor	14
H-Bond Donor	9
Rotatable Bonds	7

Synonyms

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1262326-46-4

UNII-1CW86HCS2A

1CW86HCS2A

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

(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bS)-9-hydroxy-11-(hydroxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

HY-N8609

AKOS040762467

CS-0148725

Q27252245

.BETA.-D-GLUCOPYRANOSIDURONIC ACID, (3.BETA.,20.BETA.,22.BETA.)-22,29-DIHYDROXY-11-OXOOLEAN-12-EN-3-YL 2-O-.BETA.-D-GLUCOPYRANURONOSYL-

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	+	0.8283	82.83%
Caco-2	-	0.8865	88.65%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8738	87.38%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	-	0.3276	32.76%
OATP1B3 inhibitior	-	0.4240	42.40%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.6730	67.30%
P-glycoprotein inhibitior	+	0.7574	75.74%
P-glycoprotein substrate	-	0.7203	72.03%
CYP3A4 substrate	+	0.7265	72.65%
CYP2C9 substrate	-	0.7960	79.60%
CYP2D6 substrate	-	0.8973	89.73%
CYP3A4 inhibition	-	0.7325	73.25%
CYP2C9 inhibition	-	0.8442	84.42%
CYP2C19 inhibition	-	0.9307	93.07%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.8849	88.49%
CYP2C8 inhibition	+	0.7244	72.44%
CYP inhibitory promiscuity	-	0.9622	96.22%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6162	61.62%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9084	90.84%
Skin irritation	-	0.5231	52.31%
Skin corrosion	-	0.9438	94.38%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3635	36.35%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5539	55.39%
skin sensitisation	-	0.9055	90.55%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.7746	77.46%
Acute Oral Toxicity (c)	III	0.7819	78.19%
Estrogen receptor binding	+	0.7825	78.25%
Androgen receptor binding	+	0.7387	73.87%
Thyroid receptor binding	-	0.7170	71.70%
Glucocorticoid receptor binding	+	0.7130	71.30%
Aromatase binding	+	0.6647	66.47%
PPAR gamma	+	0.7787	77.87%
Honey bee toxicity	-	0.7616	76.16%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9670	96.70%

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	96.55%	91.11%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	94.83%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.27%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.04%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.14%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.31%	96.38%
CHEMBL221	P23219	Cyclooxygenase-1	86.94%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.42%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.40%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.59%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.23%	93.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.93%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.01%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.16%	97.09%
CHEMBL5028	O14672	ADAM10	80.79%	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.

Glycyrrhiza glabra

Glycyrrhiza inflata

Glycyrrhiza uralensis

Mitracarpus hirtus