Isotheasaponin B3

Details

• Internal ID: b3519ed0-90ea-497a-837d-bcb1ad74d5c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-[(Z)-2-methylbut-2-enoyl]oxy-9-[(E)-3-phenylprop-2-enoyl]oxy-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/C66H96O26/c1-10-30(2)56(82)92-53-54(87-41(72)19-16-31-14-12-11-13-15-31)66(29-68)33(24-61(53,3)4)32-17-18-38-63(7)22-21-40(62(5,6)37(63)20-23-64(38,8)65(32,9)25-39(66)71)86-60-52(91-58-47(78)45(76)44(75)36(26-67)85-58)49(48(79)50(89-60)55(80)81)88-59-51(43(74)35(70)28-84-59)90-57-46(77)42(73)34(69)27-83-57/h10-17,19,33-40,42-54,57-60,67-71,73-79H,18,20-29H2,1-9H3,(H,80,81)/b19-16+,30-10-/t33-,34+,35-,36+,37-,38+,39+,40-,42-,43-,44-,45-,46+,47+,48-,49-,50-,51+,52+,53-,54-,57-,58-,59-,60+,63-,64+,65+,66-/m0/s1
• InChI Key: FBUNSCNGNCDREX-KMKGVRHNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₉₆O₂₆
• Molecular Weight: 1305.40 g/mol
• Exact Mass: 1304.61898316 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: 3.10

Synonyms

• isotheasaponin B(3)
• RefChem:923814
• 906451-39-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	99.38%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.09%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.76%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	93.18%	94.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	91.96%	89.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.91%	89.44%
CHEMBL4302	P08183	P-glycoprotein 1	90.88%	92.98%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.64%	95.50%
CHEMBL5028	O14672	ADAM10	89.41%	97.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.54%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.64%	91.07%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.11%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.06%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.36%	96.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.19%	91.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.75%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL325	Q13547	Histone deacetylase 1	84.00%	95.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.57%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.50%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.48%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	81.44%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.30%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.43%	94.08%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.02%	94.23%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 101402536
• LOTUS: LTS0084023
• wikiData: Q104992951