| Name** | XO Scores (kcal∙mol−1) | Origin** | Structure** |
| (E)-isoprenylcaffeate (5281790) | −5.7884 | P | PHE AC Ester |
| Cyanidin-3-O-(6-(E)-p-coumaroyl)-glucoside (5282067) | −5.6533 | GP | ANTHO |
| Pyruvic derivative of malvidin-3-O-glucoside (443652) | −5.3929 | GP | ANTHO |
| Pyruvic derivative of delphinidin-3-O-(6-p-coumaroyl)-glucoside (15922818) | −5.3318 | GP | ANTHO |
| (Z)-isoprenylcaffeate (5281790) | −5.3258 | P | PHE AC Ester |
| Malvidin-3-O-(6-(E)-p-coumaroyl)-glucoside-4-vinylcatechol (*44256995) | −5.3088 | GP | ANTHO |
| Petunidin-3-O-glucoside-4-vinylcatechol (*443651) | −5.1905 | GP | ANTHO |
| (E)-phenethylcaffeate (CAPE) (5881787) | −5.1849 | P | PHE AC Ester |
| 5-methoxypinobanksin-3-O-pentanoate (147459) | −5.1234 | GP | FLAV Ester |
| (E)-cinnamylcaffeate (5281787) | −5.0530 | P | PHE AC Ester |
| Pinobanksin-3-O-acetate (148556) | −5.0341 | P | FLAV Ester |
| Malvidin-3-O-(6-acetyl)-glucoside-4-vinylguaiacol (*44257037) | −4.9974 | GP | ANTHO |
| Peonidin-3-O-glucoside-4-vinylguaiacol (*443654) | −4.9925 | GP | ANTHO |
| Petunidin-3-O-(6-(Z)-p-coumaroyl)-glucoside (44256963) | −4.9893 | GP | ANTHO |
| Malvidin-3-O-glucoside-4-vinylguaiacol (44257037) | −4.9663 | GP | ANTHO |
| (E)-caftaric acid (6440397) | −4.9550 | GP | PHE AC |
| Delphinidin-3-O-(6-(E)-p-coumaroyl)-glucoside (15922818) | −4.9364 | GP | ANTHO |
| Procyanidin B2 3’-gallate (*122738) | −4.9230 | GP | PROCY |
| (E)-resveratrol (445154) | −4.7791 | P/GP | STYL |
| Malvidin-3-O-(6-acetyl)-glucoside-4-vinylphenol (*44257035) | −4.7603 | GP | ANTHO |
| (E)-isoprenyl-p-coumarate (*637542) | −4.7592 | P | PHE AC Ester |
| Delphinidin-3-O-(6-(Z)-p-coumaroyl)-glucoside (44256898) | −4.7251 | GP | ANTHO |
| Malvidin-3-O-glucoside-4-vinylcatechol (44257036) | −4.7080 | GP | ANTHO |
| Petunidin-3-O-glucoside-4-vinylphenol (*443651) | −4.6519 | GP | ANTHO |
| Peonidin-3-O-(6-(E)-p-coumaroyl)-glucoside (443654) | −4.6496 | GP | ANTHO |
| Vitisin B of malvidin-3-O-(6-p-coumaroyl)-glucoside (71308302) | −4.6318 | GP | ANTHO |
| Malvidin-3-O-(6-(E)-p-coumaroyl)-glucoside-4-vinylphenol (*44256995) | −4.5634 | GP | ANTHO |
| Quercetin-7-O-neohesperidoside (*5280343) | −4.5625 | GP | FLAV Glyc |
| Peonidin-3-O-glucoside-4-vinylphenol (*443654) | −4.5593 | GP | ANTHO |
| (E)-bencylcaffeate (5919576) | −4.5426 | P | PHE AC |
| Petunidin-3-O-(6-(E)-p-coumaroyl)-glucoside (176449) | −4.5289 | GP | ANTHO |
| Cyanidin-3-O-(6-(Z)-p-coumaroyl)-glucoside (5282067) | −4.4787 | GP | ANTHO |
| (Z)-isoprenyl-p-coumarate (*637542) | −4.4233 | GP | PHE AC Ester |