Theasaponin E2

Details

• Internal ID: f8128a58-133b-490c-b6cb-44cd1bdee730
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-(acetyloxymethyl)-10-[(Z)-but-2-enoyl]oxy-4-formyl-8,9-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C58H88O27/c1-9-10-34(65)81-47-46(73)58(23-78-24(2)61)26(17-53(47,3)4)25-11-12-31-54(5)15-14-33(55(6,22-60)30(54)13-16-56(31,7)57(25,8)18-32(58)64)80-52-45(85-50-40(71)38(69)37(68)29(19-59)79-50)42(41(72)43(83-52)48(74)75)82-51-44(36(67)28(63)21-77-51)84-49-39(70)35(66)27(62)20-76-49/h9-11,22,26-33,35-47,49-52,59,62-64,66-73H,12-21,23H2,1-8H3,(H,74,75)/b10-9-/t26-,27+,28-,29+,30?,31+,32+,33-,35-,36-,37-,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,49-,50-,51-,52+,54-,55-,56+,57+,58-/m0/s1
• InChI Key: ULCAETSBOZKEPM-WUXQPFAESA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₈₈O₂₇
• Molecular Weight: 1217.30 g/mol
• Exact Mass: 1216.55129753 g/mol
• Topological Polar Surface Area (TPSA): 424.00 Ų
• XlogP: -1.30
• Atomic LogP (AlogP): -2.40
• H-Bond Acceptor: 26
• H-Bond Donor: 13
• Rotatable Bonds: 15

Synonyms

• RefChem:932913
• DTXCID901747119
• 21-O-angeloyl-28-O-acetyltheasapogenol E 3-O-(beta-D-galactopyranosyl(1-->2)) beta-D-xylopyranosyl (1-->2)-alpha-L-arabinopyranosyl (1-->3)-beta-D-glucopyranosiduronic acid
• 220114-30-7
• DTXSID501317299
• Theasaponin E2
• CHEMBL500731

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7601	76.01%
Caco-2	-	0.8649	86.49%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8703	87.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7710	77.10%
OATP1B3 inhibitior	-	0.4610	46.10%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.5026	50.26%
BSEP inhibitior	+	0.9759	97.59%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	+	0.6672	66.72%
CYP3A4 substrate	+	0.7476	74.76%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8927	89.27%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8704	87.04%
CYP2C19 inhibition	-	0.9216	92.16%
CYP2D6 inhibition	-	0.9491	94.91%
CYP1A2 inhibition	-	0.9009	90.09%
CYP2C8 inhibition	+	0.8250	82.50%
CYP inhibitory promiscuity	-	0.9733	97.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6024	60.24%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.8978	89.78%
Skin irritation	-	0.5876	58.76%
Skin corrosion	-	0.9441	94.41%
Ames mutagenesis	-	0.6078	60.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.7366	73.66%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.8250	82.50%
skin sensitisation	-	0.9013	90.13%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.8118	81.18%
Acute Oral Toxicity (c)	III	0.8023	80.23%
Estrogen receptor binding	+	0.7053	70.53%
Androgen receptor binding	+	0.7583	75.83%
Thyroid receptor binding	+	0.6817	68.17%
Glucocorticoid receptor binding	+	0.8001	80.01%
Aromatase binding	+	0.6367	63.67%
PPAR gamma	+	0.8159	81.59%
Honey bee toxicity	-	0.6272	62.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5655	56.55%
Fish aquatic toxicity	+	0.9585	95.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.50%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.08%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.56%	91.11%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	92.73%	91.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.01%	97.25%
CHEMBL5028	O14672	ADAM10	88.64%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.51%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.10%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.80%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.80%	94.08%
CHEMBL2581	P07339	Cathepsin D	86.72%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.52%	97.09%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	86.20%	89.44%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.97%	93.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.07%	94.62%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.37%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.35%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.90%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.88%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.44%	94.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.52%	97.36%
CHEMBL5255	O00206	Toll-like receptor 4	82.39%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.28%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.03%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.50%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.49%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.08%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.02%	100.00%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 44566567
• NPASS: NPC279915