Yahbldhtfhrzog-xzjbwwcgsa-

Details

• Internal ID: f905ae01-f554-4f1d-99cf-6bb215d830b1
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-5-[(2S,3R,4R,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl]oxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)COC(=O)C=CC5=CC(=C(C=C5)O)OC)OC6C(C(C(C(O6)CO)O)O)O)OC(=O)C)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]3C=CO[C@H]([C@@H]3[C@@]4([C@H]2O4)COC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC(=O)C)O)OC(=O)C
• InChI: InChI=1S/C35H44O19/c1-14-28(49-15(2)37)27(44)30(50-16(3)38)34(48-14)52-29-18-9-10-46-32(53-33-26(43)25(42)24(41)21(12-36)51-33)23(18)35(31(29)54-35)13-47-22(40)8-6-17-5-7-19(39)20(11-17)45-4/h5-11,14,18,21,23-34,36,39,41-44H,12-13H2,1-4H3/b8-6+/t14-,18+,21+,23+,24+,25-,26+,27+,28-,29-,30+,31-,32-,33-,34-,35+/m0/s1
• InChI Key: YAHBLDHTFHRZOG-XZJBWWCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₄O₁₉
• Molecular Weight: 768.70 g/mol
• Exact Mass: 768.24767917 g/mol
• Topological Polar Surface Area (TPSA): 268.00 Ų
• XlogP: -0.90

Synonyms

• YAHBLDHTFHRZOG-XZJBWWCGSA-
• InChI=1/C35H44O19/c1-14-28(49-15(2)37)27(44)30(50-16(3)38)34(48-14)52-29-18-9-10-46-32(53-33-26(43)25(42)24(41)21(12-36)51-33)23(18)35(31(29)54-35)13-47-22(40)8-6-17-5-7-19(39)20(11-17)45-4/h5-11,14,18,21,23-34,36,39,41-44H,12-13H2,1-4H3/b8-6+/t14-,18+,21

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	99.82%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.16%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	97.16%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.03%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.95%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.45%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.73%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.82%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	91.26%	92.94%
CHEMBL3194	P02766	Transthyretin	89.32%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.07%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	87.85%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.57%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.89%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.40%	94.00%
CHEMBL4208	P20618	Proteasome component C5	86.26%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.65%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	83.22%	94.75%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	82.01%	98.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.69%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.70%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.25%	95.89%

Plants that contains it

• Gmelina arborea

Cross-Links

• PubChem: 21635724
• LOTUS: LTS0220575
• wikiData: Q105345390