evolvoid A

Details

• Internal ID: 69435534-d8b3-4855-9864-29ea0f0bf811
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S)-2,3,4-trihydroxy-3-methylbutyl] (E)-3-[3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl]prop-2-enoate
• SMILES (Canonical): CC(CO)(C(COC(=O)C=CC1=CC(=C(C=C1)OCC(C)(C(CO)O)O)O)O)O
• SMILES (Isomeric): C[C@](CO)([C@H](COC(=O)/C=C/C1=CC(=C(C=C1)OC[C@](C)([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C19H28O10/c1-18(26,10-21)16(24)9-28-17(25)6-4-12-3-5-14(13(22)7-12)29-11-19(2,27)15(23)8-20/h3-7,15-16,20-24,26-27H,8-11H2,1-2H3/b6-4+/t15-,16+,18+,19-/m1/s1
• InChI Key: GTNFLOUXEFGGSM-BSVFCNQSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₈O₁₀
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.16824709 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -1.70

Synonyms

• (2S,3S)-2,3,4-trihydroxy-3-methylbutyl (2E)-3-(3-hydroxy-4-{[(2R,3R)-2,3,4-trihydroxy-2-methylbutyl]oxy}phenyl)prop-2-enoate
• 2,3,4-trihydroxy-3-methylbutyl-3-[3-hydroxy-4-(2,3,4-trihydroxy-2-methyl-butoxy)-phenyl]-2-propenoate
• CHEBI:65890
• Q27134382
• [(2S,3S)-2,3,4-trihydroxy-3-methylbutyl] (E)-3-[3-hydroxy-4-[(2R,3R)-2,3,4-trihydroxy-2-methylbutoxy]phenyl]prop-2-enoate

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.18%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.97%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.57%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.34%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.53%	94.73%
CHEMBL1951	P21397	Monoamine oxidase A	92.19%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.13%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.05%	89.00%
CHEMBL3194	P02766	Transthyretin	89.80%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.62%	89.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	84.34%	96.12%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.09%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.77%	99.15%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.59%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.98%	96.95%
CHEMBL2535	P11166	Glucose transporter	80.95%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.93%	95.50%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.58%	80.78%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.57%	97.21%

Plants that contains it

• Evolvulus alsinoides

Cross-Links

• PubChem: 16723783
• LOTUS: LTS0154152
• wikiData: Q27134382