[(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-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-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: 749e7db8-8496-41ef-81a1-a0e43a8c8616
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-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-5-yl]oxy]-2-methyloxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C3C=COC(C3C4(C2O4)CO)OC5C(C(C(C(O5)CO)O)O)O)O)O)OC(=O)C=CC6=CC(=C(C=C6)O)O
• 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)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)OC(=O)/C=C/C6=CC(=C(C=C6)O)O
• InChI: InChI=1S/C30H38O17/c1-11-24(44-17(35)5-3-12-2-4-14(33)15(34)8-12)21(38)23(40)28(42-11)45-25-13-6-7-41-27(18(13)30(10-32)26(25)47-30)46-29-22(39)20(37)19(36)16(9-31)43-29/h2-8,11,13,16,18-29,31-34,36-40H,9-10H2,1H3/b5-3+/t11-,13+,16+,18+,19+,20-,21-,22+,23+,24-,25-,26-,27-,28-,29-,30+/m0/s1
• InChI Key: OZUNVJPWYLCBHV-ZBAGAMTJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₁₇
• Molecular Weight: 670.60 g/mol
• Exact Mass: 670.21089974 g/mol
• Topological Polar Surface Area (TPSA): 267.00 Ų
• XlogP: -2.40

Synonyms

There are no found synonyms.

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	99.87%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.63%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.81%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.85%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.97%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.32%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.44%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.96%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.70%	97.36%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.29%	80.78%
CHEMBL3194	P02766	Transthyretin	88.03%	90.71%
CHEMBL4208	P20618	Proteasome component C5	87.89%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.83%	86.92%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.35%	92.94%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.26%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.29%	94.45%

Plants that contains it

• Verbascum thapsus

Cross-Links

• PubChem: 15736677
• LOTUS: LTS0136632
• wikiData: Q105204122