TR-saponin B

Details

• Internal ID: 4c58e710-cb8d-4367-9bbf-35b0b32c6b9c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)C(=CC)C
• SMILES (Isomeric): CCC(C)C(=O)OC1C(C(CC2C1(C(C(C3(C2=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C52H80O20/c1-12-23(3)42(63)71-39-40(72-43(64)24(4)13-2)52(22-53)26(20-47(39,5)6)25-14-15-28-48(7)18-17-30(50(9,46(65)66-11)29(48)16-19-49(28,8)51(25,10)37(59)38(52)60)68-45-34(58)35(33(57)36(70-45)41(61)62)69-44-32(56)31(55)27(54)21-67-44/h12,14,24,26-40,44-45,53-60H,13,15-22H2,1-11H3,(H,61,62)/b23-12-
• InChI Key: LRIKDQQTBDULPI-FMCGGJTJSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₀O₂₀
• Molecular Weight: 1025.20 g/mol
• Exact Mass: 1024.52429494 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 3.60

Synonyms

• CHEBI:189882
• 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4-methoxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

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	99.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.04%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	96.14%	90.17%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.22%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.23%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.22%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.89%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.58%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.39%	92.62%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.08%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.17%	94.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.13%	96.61%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.08%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.64%	96.77%
CHEMBL5028	O14672	ADAM10	84.73%	97.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.97%	96.90%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	83.00%	97.47%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.81%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.70%	89.00%
CHEMBL4208	P20618	Proteasome component C5	81.33%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.00%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	80.79%	91.19%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.32%	92.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.30%	93.56%

Plants that contains it

• Camellia sinensis

Cross-Links

• PubChem: 131751713
• LOTUS: LTS0270453
• wikiData: Q105156149