ITCMDBv1
IngredientID 16566

Delphinidin-3-o-beta-d-galactopyranoside

C21H21O12+

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Herb: 2Ingredient: 1Links: 2
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
16566
Core Entity Id
21582
Source Entity Count
1
Preferred Name
Delphinidin-3-o-beta-d-galactopyranoside
Name En
Pubchem Id
5316498
Smiles Canonical
c1([H])c(O=C(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=C4[H])c4c(O[H])c([H])c1O[H]
Molecular Formula
C21H21O12+
Molecular Weight
465.3870
Inchikey
XENHPQQLDPAYIJ-YXRUOGEQSA-O
Inchi
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21-/m1/s1
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
Cas Id
Ob Score
Mol Logp
0.0876
Num H Donors
9
Num H Acceptors
11
Num Rotatable Bonds
4
Drug Likeness
0.1850
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Delphinidin 3-O-beta-D-galactopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Delphinidin-3-O--beta-D-galactopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Delphinidin-3-o-beta-d-galactopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delphinidin-3-o-beta-d-galactopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-BENZOPYRYLIUM, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
197250-28-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
197250-28-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3EKX6H5XWJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
3EKX6H5XWJ
Role
alias
Source
HERB_v2
Preferred
No
Name
DELPHINIDIN 3-O-GALACTOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
DELPHINIDIN 3-O-GALACTOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3-galactoside cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Delphinidin 3-galactoside cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-o-beta-D-galactoside cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Delphinidin 3-o-beta-D-galactoside cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-3EKX6H5XWJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-3EKX6H5XWJ
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Delphinidin 3-O-beta-D-galactopyranosideDelphinidin-3-O--beta-D-galactopyranoside茶叶CHA YECommon Tea(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol1-BENZOPYRYLIUM, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-197250-28-53EKX6H5XWJDELPHINIDIN 3-O-GALACTOSIDEDelphinidin 3-galactoside cationDelphinidin 3-o-beta-D-galactoside cationUNII-3EKX6H5XWJ

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN023152
Npass
NPC71645
Tcmid
308495021
Pub Chem
5316498
Tcmbank
TCMBANKIN019419
Etcm Ingredient
Delphinidin-3-O--beta-D-galactopyranoside
Itcmdb Generated
ITX-INGREDIENT-8EE065C85F0EITX-INGREDIENT-B5A06BC396F3

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17+,18+,19-,21-/m1/s1
Mol Wt
465.3870000000001
Smiles
c1([H])c(O=C(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])C(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)=C4[H])c4c(O[H])c([H])c1O[H]
Mol Log P
0.08760000000000112
In Ch Ikey
XENHPQQLDPAYIJ-YXRUOGEQSA-O
Tcm Name
茶叶
Tcm Name2
CHA YE
Mol2 Path
/TCM_database/2003_3d_all/2111.mol2
Reference
759
Num Hdonors
9
Tcm Name En
Common Tea
Drug Likeness
0.185
Num Hacceptors
11
Isomeric Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O
Canonical Smiles
C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
Delphinidin 3-galactoside cation197250-28-5UNII-3EKX6H5XWJ3EKX6H5XWJDELPHINIDIN 3-O-GALACTOSIDE(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triolDelphinidin 3-o-beta-D-galactoside cation1-Benzopyrylium, 3-(beta-D-galactopyranosyloxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-DELPHINIDIN 3-O-.BETA.-D-GALACTOSIDE CATION1-BENZOPYRYLIUM, 3-(.BETA.-D-GALACTOPYRANOSYLOXY)-5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-
Molecular Weight
465.100
Molecular Formula
C21H21O12+
Molecular Formula
C21H21O12
Molecular Formula
C21H21O12+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.185