Identification

PhytoHub ID
PHUB000646
Name
Verbascoside
Synonyms
  • 2-(3,4-Dihydroxyphenylethyl) 1-O-a-l-rhamnopyranosyl-(1-3)-b-d-(4-O-caffeyl) glucopyranoside
  • Acteoside
  • Acteoside 1
  • Caffeoyl-rhamnosyl-glucoside of hydroxytyrosol
  • Kusaginin
CAS Number
Not Available
Average Mass
624.592
Monoisotopic Mass
624.205420459
Chemical Formula
C29H36O15
IUPAC Name
(2S,3S,4S,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
InChI Key
FBSKJMQYURKNSU-YHMBLVDVSA-N
InChI Identifier
InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m1/s1
SMILES
C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H](CO)[C@@H]2OC(=O)\C=C\C2=CC(O)=C(O)C=C2)[C@@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
9.66e-01 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
1.09
Hydrogen Acceptors
14
Hydrogen Donors
9
Rotatable Bond Count
11
Polar Surface Area
245.28999999999996
Refractivity
148.40310000000002
Polarizability
59.55691805499157
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.612182608994768
pKa (strongest acidic)
9.010190895814455
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Taxonomy

Family
Polyphenols
Class
Phenolic acids
Sub-class
Hydroxycinnamic acids

Spectra

No spectra information available

Food Sources

Metabolism

No metabolism information available

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