Taibaienoside I

Details

• Internal ID: ca33d929-b1dd-4c81-a154-7a532b088fb5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: butyl (2S,3S,4R,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)OC8C(C(C(O8)CO)O)O
• SMILES (Isomeric): CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H](O8)CO)O)O
• InChI: InChI=1S/C51H82O18/c1-9-10-21-63-41(61)40-39(67-42-36(58)33(55)28(24-53)64-42)35(57)38(60)44(68-40)66-31-14-15-48(6)29(47(31,4)5)13-16-50(8)30(48)12-11-25-26-22-46(2,3)17-19-51(26,20-18-49(25,50)7)45(62)69-43-37(59)34(56)32(54)27(23-52)65-43/h11,26-40,42-44,52-60H,9-10,12-24H2,1-8H3/t26-,27+,28-,29-,30+,31-,32+,33-,34-,35+,36+,37+,38+,39-,40-,42-,43-,44+,48-,49+,50+,51-/m0/s1
• InChI Key: KHJOAMACTMVVSI-INNZOIJBSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₁₈
• Molecular Weight: 983.20 g/mol
• Exact Mass: 982.55011576 g/mol
• Topological Polar Surface Area (TPSA): 281.00 Ų
• XlogP: 4.40

Synonyms

• RefChem:187142
• butyl (2S,3S,4R,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3-((2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)oxy-4,5-dihydroxyoxane-2-carboxylate
• CHEBI:67974
• CHEMBL1773981
• Q27136459

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	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.71%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.37%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.95%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.82%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	91.36%	90.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.73%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	88.74%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.75%	95.50%
CHEMBL4302	P08183	P-glycoprotein 1	85.26%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.08%	96.77%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.78%	91.81%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.50%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.37%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.36%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.50%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.11%	94.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.05%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.85%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.44%	89.00%

Plants that contains it

• Aralia stipulata
• Panax bipinnatifidus var. bipinnatifidus
• Panax japonicus

Cross-Links

• PubChem: 54584223
• NPASS: NPC235438
• ChEMBL: CHEMBL1773981
• LOTUS: LTS0137652
• wikiData: Q27136459