IngredientID 13910

(+)-catechin-5-o-glucoside

C21H24O11

Relationship Network

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Herb: 12Ingredient: 1Target: 3Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13910
Core Entity Id: 18629
Source Entity Count: 1
Preferred Name: (+)-catechin-5-o-glucoside
Name En
Pubchem Id: 10343835
Smiles Canonical: C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
Molecular Formula: C21H24O11
Molecular Weight: 452.4120
Inchikey: ZESJTWVSXGZYTD-NJOLZHPTSA-N
Inchi: InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16-,17-,18+,19-,20-,21-/m1/s1
Isomeric Smiles: C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O
Cas Id
Ob Score: 2.8960
Mol Logp: -0.9808
Num H Donors: 8
Num H Acceptors: 11
Num Rotatable Bonds: 4
Drug Likeness: 0.2660
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

(+)-Catechin-5-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

(+)-Catechin-5-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(+)-Catechin-5-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

(+)-catechin-5-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

(+)-catechin-5-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

(+)-catechin-5-o-glucoside

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-chromanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Role

alias

Source

TCMBank

Preferred

Name

(?)-Epicatechin-5-O-beta-D-glucopyranoside

Role

alias

Source

TCMBank

Preferred

Name

DTXSID701031661

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701031661

Role

alias

Source

itcmdb_public

Preferred

Name

catechin-5-o-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

catechin-5-o-glucoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-methylol-tetrahydropyran-3,4,5-triol(2S,3R,4S,5S,6R)-2-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-5-chromanyl]oxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(?)-Epicatechin-5-O-beta-D-glucopyranosideDTXSID701031661catechin-5-o-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN019933

Npass

NPC192173

Tcmid

3315

Tcmsp

MOL011038

Sym Map

SMIT11995SMIT14604

Pub Chem

10343835

Tcmbank

TCMBANKIN025619

Etcm Ingredient

(+)-Catechin-5-O-glucoside

Itcmdb Generated

ITX-INGREDIENT-366C8BA60942

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H24O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-5-9(23)4-14-10(15)6-13(26)20(30-14)8-1-2-11(24)12(25)3-8/h1-5,13,16-29H,6-7H2/t13-,16-,17-,18+,19-,20-,21-/m1/s1

Mol Wt

452.4120000000001

Smiles

C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Mol Log P

-0.9807999999999999

Version

v1,v2

In Ch Ikey

ZESJTWVSXGZYTD-NJOLZHPTSA-N

Ob Score

2.8962.8961562.896156325

Suppress

Num Hdonors

Drug Likeness

0.266

Num Hacceptors

Isomeric Smiles

C1[C@H]([C@H](OC2=C1C(=CC(=C2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Molecule Weight

452.45

Canonical Smiles

C1C(C(OC2=C1C(=CC(=C2)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O)O

Herb Alias Names

catechin-5-o-glucosideDTXSID701031661(2S,3R,4S,5S,6R)-2-[(2R,3R)-2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-chroman-5-yl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Molecular Weight

452.130

Molecular Weight

452.4 g/mol

Molecule Formula

C21H24O11

Molecular Formula

C21H24O11

Molecular Formula

C21H24O11

Molecular Formula

C21H24O11

Num Rotatable Bonds

Link Ingredient Id

11995.0

Fda Maximum Daily Dose (Fdamdd)

0.017

Quantitative Estimate Of Drug Likeness（Qed）

0.266