IngredientID 29301

Callistephin

C21H21ClO10

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Herb: 6Ingredient: 1Target: 2Links: 8

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29301
Core Entity Id: 35754
Source Entity Count: 1
Preferred Name: Callistephin
Name En
Pubchem Id: 12302249
Smiles Canonical: C1(c2c([H])c([H])c(O[H])c([H])c2[H])=Oc(c([H])c(O[H])c([H])c3O[H])c3C([H])=C1O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H]
Molecular Formula: C21H21ClO10
Molecular Weight: 433.3890
Inchikey: ABVCUBUIXWJYSE-GQUPQBGVSA-O
Inchi: InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1
Isomeric Smiles: C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id
Ob Score: 38.7160
Mol Logp: -2.3196
Num H Donors: 7
Num H Acceptors: 9
Num Rotatable Bonds: 4
Drug Likeness: 0.2060
Polar Surface Area: 171.0000
Molecular Volume: 259.0000
Alogp: 0.0000

Names

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

Name

Pelargonidin-3-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Callistephin

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Callistephin

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Callistephin

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pelargonidin-3-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin-3-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pelargonidin-3-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pelargonidin-3-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pelargonidin-3-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

callistephin

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pelargonidin-3-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pelargonidin-3-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pelargonidin-3-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

桑叶

Role

TCM_name

Source

TCMBank

Preferred

Name

Morus alba

Role

TCM_name_en

Source

TCMBank

Preferred

Name

18466-51-8

Role

alias

Source

HERB_v2

Preferred

Name

18466-51-8

Role

alias

Source

itcmdb_public

Preferred

Name

47684-27-5

Role

alias

Source

HERB_v2

Preferred

Name

47684-27-5

Role

alias

Source

itcmdb_public

Preferred

Name

8H1WZY9R6P

Role

alias

Source

itcmdb_public

Preferred

Name

8H1WZY9R6P

Role

alias

Source

HERB_v2

Preferred

Name

Callistephin chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Callistephin chloride

Role

alias

Source

HERB_v2

Preferred

Name

PELARGONIDIN-3-GLUCOSIDE CHLORIDE

Role

alias

Source

itcmdb_public

Preferred

Name

PELARGONIDIN-3-GLUCOSIDE CHLORIDE

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin 3-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin 3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-glucoside cation

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin 3-glucoside cation

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-glucoside ion

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-glucoside ion

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin 3-o-beta-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3-o-beta-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin-3-O-glucoside chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin-3-O-glucoside chloride

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin-3-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin-3-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8H1WZY9R6P

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-8H1WZY9R6P

Role

alias

Source

HERB_v2

Preferred

Name

UNII-W623YHH61A

Role

alias

Source

HERB_v2

Preferred

Name

UNII-W623YHH61A

Role

alias

Source

itcmdb_public

Preferred

Name

W623YHH61A

Role

alias

Source

itcmdb_public

Preferred

Name

W623YHH61A

Role

alias

Source

HERB_v2

Preferred

Name

pelargonidin 3-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

pelargonidin 3-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

pelargonidin 3-glucoside

Role

alias

Source

TCMBank

Preferred

Name

1.解表药(28-28)

Role

level1_name

Source

TCMBank

Preferred

Name

exterior-releasing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.发散风热药(12-12)

Role

level2_name

Source

TCMBank

Preferred

Name

wind-heat dispersing

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Pelargonidin-3-O-GlucosidePelargonidin-3-glucoside桑叶Morus alba18466-51-847684-27-58H1WZY9R6PCallistephin chloridePELARGONIDIN-3-GLUCOSIDE CHLORIDEPelargonidin 3-O-glucosidePelargonidin 3-glucosidePelargonidin 3-glucoside cationPelargonidin 3-glucoside ionPelargonidin 3-o-beta-glucopyranosidePelargonidin-3-O-glucoside chloridePelargonidin-3-glucopyranosideUNII-8H1WZY9R6PUNII-W623YHH61AW623YHH61Apelargonidin 3-O-beta-D-glucoside1.解表药(28-28)exterior-releasing medicinal2.发散风热药(12-12)wind-heat dispersing

Cross References

Trusted external identifiers retained for this final record.

Cas

18466-51-8

Herb

HBIN019392HBIN039078HBIN039085

Npass

NPC215470

Tcmid

283132978

Tcmsp

MOL004800

Sym Map

SMIT06652

Tcm Id

20560

Pub Chem

12302249308071444256621443648

Tcmbank

TCMBANKIN009660TCMBANKIN036498TCMBANKIN042772

Etcm Ingredient

Callistephinpelargonidin-3-glucoside

Itcmdb Generated

ITX-INGREDIENT-444C25C27F52ITX-INGREDIENT-D86F75D29CDE

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C21H20O10.ClH/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9;/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25);1H/t16-,17-,18+,19-,21-;/m1./s1InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1

Mol Wt

433.3890000000001468.8420000000001

Smiles

C1(c2c([H])c([H])c(O[H])c([H])c2[H])=Oc(c([H])c(O[H])c([H])c3O[H])c3C([H])=C1O[C@@]4([H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]4([H])O[H]C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O

37 Flag

C Count

Mol Log P

-2.3195999999999990.6764000000000014

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

ABVCUBUIXWJYSE-GQUPQBGVSA-OCAHGSEFWVUVGGL-UBNZBFALSA-N

Ob Score

38.71595738.715957138.716

Suppress

Tcm Name

桑叶

Mol2 Path

/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/桑叶/structure/pelargonidin-3-glucoside.mol2

Num Hdonors

Tcm Name En

Morus alba

Level1 Name

1.解表药(28-28)

Level2 Name

2.发散风热药(12-12)

Num H Donors

Drug Likeness

0.2060.29

Num Hacceptors

Level1 Name En

exterior-releasing medicinal

Level2 Name En

wind-heat dispersing

Isomeric Smiles

C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)OC1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O.[Cl-]

Molecule Weight

433.42

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)OC1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]

Herb Alias Names

Pelargonidin 3-glucoside ionPelargonidin 3-O-glucosidePelargonidin 3-glucoside cationUNII-W623YHH61AW623YHH61A47684-27-5Pelargonidin 3-o-beta-glucopyranosidePelargonidin-3-glucopyranosidepelargonidin 3-O-beta-D-glucoside

Molecular Weight

433.110468.080

Molecular Volume

259

Molecular Weight

433433.4 g/mol

Molecular Formula

C21H21ClO10C21H21O10+

Molecular Formula

C21H21O10C21H21O10+

Molecular Formula

C21H21ClO10C21H21O10+

Num Rotatable Bonds

Molecular Polar Surface Area

171

Fda Maximum Daily Dose (Fdamdd)

0.0080.026

Quantitative Estimate Of Drug Likeness（Qed）

0.290