Tubuloside B

Details

• Internal ID: b5c679e4-250c-4562-8b85-ab71bae59246
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2OC(=O)C)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C31H38O16/c1-14-24(38)26(40)27(41)30(44-14)47-28-25(39)22(13-43-23(37)8-5-16-3-6-18(33)20(35)11-16)46-31(29(28)45-15(2)32)42-10-9-17-4-7-19(34)21(36)12-17/h3-8,11-12,14,22,24-31,33-36,38-41H,9-10,13H2,1-2H3/b8-5+/t14-,22+,24-,25+,26+,27+,28-,29+,30-,31+/m0/s1
• InChI Key: HFJIGXAMJFDVFR-OMRKUVHCSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₈O₁₆
• Molecular Weight: 666.60 g/mol
• Exact Mass: 666.21598512 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 0.10

Synonyms

• 112516-04-8
• [(2R,3R,4S,5R,6R)-5-Acetyloxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 2-acetate 6-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]
• SCHEMBL4039878
• DTXSID101317992
• HY-N7637
• AKOS030573591
• AC-34263
• MS-31036
• CS-0134906
• E80591

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
CHEMBL1951	P21397	Monoamine oxidase A	99.68%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.20%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.34%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	94.34%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.58%	96.00%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.81%	99.17%
CHEMBL3194	P02766	Transthyretin	91.05%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.89%	80.78%
CHEMBL226	P30542	Adenosine A1 receptor	84.81%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.31%	86.92%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.70%	96.37%
CHEMBL4208	P20618	Proteasome component C5	82.31%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.84%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.42%	95.89%

Plants that contains it

• Cistanche deserticola
• Cistanche salsa

Cross-Links

• PubChem: 9831166
• LOTUS: LTS0074066
• wikiData: Q105027360