[6-[2-(3,4-Dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: b67f6332-2798-492a-bcd3-bc9c27157b6a
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3
• InChI Key: FNMHEHXNBNCPCI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₅
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.20542044 g/mol
• Topological Polar Surface Area (TPSA): 245.00 Ų
• XlogP: -0.50

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
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.57%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.71%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.63%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	93.34%	94.73%
CHEMBL3194	P02766	Transthyretin	93.24%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.01%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.16%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.82%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	88.82%	80.78%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.18%	86.92%
CHEMBL4208	P20618	Proteasome component C5	83.87%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.82%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.30%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.65%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	80.49%	96.37%

Plants that contains it

• Acanthus ebracteatus
• Acanthus montanus
• Alstonia lanceolifera
• Amphilophium crucigerum
• Avicennia marina
• Barleria strigosa
• Bauhinia tarapotensis
• Brandisia hancei
• Buddleja davidii
• Buddleja officinalis
• Byblis liniflora
• Carex distachya
• Caryopteris incana
• Cistanche deserticola
• Cistanche salsa
• Clerodendrum bungei
• Clerodendrum trichotomum
• Dolichandrone serrulata
• Fernandoa adenophylla
• Fraxinus ornus
• Globularia alypum
• Globularia trichosantha
• Harpagophytum procumbens
• Harpagophytum zeyheri
• Jacaranda caucana
• Jacaranda mimosifolia
• Lamium purpureum
• Lancea tibetica
• Lantana camara
• Ligustrum expansum
• Lippia alba
• Markhamia lutea
• Markhamia stipulata
• Olea europaea
• Paulownia tomentosa
• Pedicularis artselaeri
• Pedicularis semitorta
• Phlomis brunneogaleata
• Phlomis kotschyana
• Plantago alpina
• Plantago australis
• Plantago depressa
• Plantago lanceolata
• Plantago major
• Premna odorata
• Prostanthera melissifolia
• Ruellia patula
• Santisukia kerrii
• Scrophularia scorodonia
• Sesamum indicum
• Sideritis trojana
• Stachys byzantina
• Stachys officinalis
• Stachytarpheta cayennensis
• Stereospermum cylindricum
• Tecoma stans var. sambucifolia
• Tynanthus panurensis
• Verbena officinalis
• Veronica persica
• Volkameria inermis

Cross-Links

• PubChem: 73323377
• LOTUS: LTS0121230
• wikiData: Q105202388