IngredientID 33125

(s)-eriodictyol-7-o-(6''-o-galloyl)-beta-d-gluco-pyranoside

C28H26O15

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Herb: 1Ingredient: 1Target: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33125
Core Entity Id: 40013
Source Entity Count: 1
Preferred Name: (s)-eriodictyol-7-o-(6''-o-galloyl)-beta-d-gluco-pyranoside
Name En
Pubchem Id: 10930068
Smiles Canonical: C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
Molecular Formula: C28H26O15
Molecular Weight: 602.5010
Inchikey: SHPCBRSOJXQRDY-RKLFNRSMSA-N
Inchi: InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1
Isomeric Smiles: C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O
Cas Id
Ob Score
Mol Logp: 0.6701
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 6
Drug Likeness: 0.1390
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

(S)-Eriodictyol-7-O-(6''-O-galloyl)--beta-D-glucopyranoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(s)-eriodictyol-7-o-(6''-o-galloyl)-beta-d-gluco-pyranoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(s)-eriodictyol-7-o-(6''-o-galloyl)-beta-d-gluco-pyranoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:85145

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:85145

Role

alias

Source

itcmdb_public

Preferred

Name

Q27158357

Role

alias

Source

HERB_v2

Preferred

Name

Q27158357

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(S)-Eriodictyol-7-O-(6''-O-galloyl)--beta-D-glucopyranoside(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranoside2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosideCHEBI:85145Q27158357[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043773

Npass

NPC112389

Tcmid

7281

Pub Chem

10930068

Etcm Ingredient

(S)-Eriodictyol-7-O-(6''-O-galloyl)--beta-D-glucopyranoside

Itcmdb Generated

ITX-INGREDIENT-458F81833DE7

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C28H26O15/c29-13-2-1-10(3-14(13)30)19-8-16(32)22-15(31)6-12(7-20(22)42-19)41-28-26(38)25(37)24(36)21(43-28)9-40-27(39)11-4-17(33)23(35)18(34)5-11/h1-7,19,21,24-26,28-31,33-38H,8-9H2/t19-,21+,24+,25-,26+,28+/m0/s1

Mol Wt

602.5010000000004

Mol Log P

0.6700999999999999

In Ch Ikey

SHPCBRSOJXQRDY-RKLFNRSMSA-N

Num Hdonors

Drug Likeness

0.139

Num Hacceptors

Isomeric Smiles

C1[C@H](OC2=CC(=CC(=C2C1=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O

Canonical Smiles

C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)COC(=O)C4=CC(=C(C(=C4)O)O)O)O)O)O)C5=CC(=C(C=C5)O)O

Herb Alias Names

(2S)-eriodictyol 7-O-(6''-O-galloyl)-beta-D-glucopyranosideCHEBI:85145Q27158357[(2R,3S,4S,5R,6S)-6-[[(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-4H-chromen-7-yl 6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranoside

Molecular Weight

602.130

Molecular Formula

C28H26O15

Molecular Formula

C28H26O15

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.014

Quantitative Estimate Of Drug Likeness（Qed）

0.139