IngredientID 29396

Peonidin-3-glucoside

C22H23ClO11

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Herb: 5Ingredient: 1Links: 5

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29396
Core Entity Id: 35859
Source Entity Count: 1
Preferred Name: Peonidin-3-glucoside
Name En
Pubchem Id: 14311151
Smiles Canonical: COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Molecular Formula: C22H23ClO11
Molecular Weight: 463.4150
Inchikey: VDTNZDSOEFSAIZ-VXZFYHBOSA-N
Inchi: InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1
Isomeric Smiles: COC1=C(C=CC(=C1)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)O
Cas Id
Ob Score
Mol Logp: -2.3110
Num H Donors: 7
Num H Acceptors: 10
Num Rotatable Bonds: 5
Drug Likeness: 0.1880
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Peonidin 3-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Peonidin 3-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Peonidin-3-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Peonidin-3-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Peonidin-3-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Peonidin-3-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

PU(2) TAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

3'-O-methylcyanidin 3-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

3'-O-methylcyanidin 3-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

68795-37-9

Role

alias

Source

itcmdb_public

Preferred

Name

68795-37-9

Role

alias

Source

HERB_v2

Preferred

Name

6906-39-4

Role

alias

Source

itcmdb_public

Preferred

Name

6906-39-4

Role

alias

Source

HERB_v2

Preferred

Name

CHEBI:74793

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:74793

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1784263

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL1784263

Role

alias

Source

itcmdb_public

Preferred

Name

D5ZBS8SDA7

Role

alias

Source

itcmdb_public

Preferred

Name

D5ZBS8SDA7

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70988503

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID70988503

Role

alias

Source

itcmdb_public

Preferred

Name

Glucopeonidin

Role

alias

Source

HERB_v2

Preferred

Name

Glucopeonidin

Role

alias

Source

itcmdb_public

Preferred

Name

PEONIDIN-3-GLUCOSIDE CHLORIDE

Role

alias

Source

itcmdb_public

Preferred

Name

PEONIDIN-3-GLUCOSIDE CHLORIDE

Role

alias

Source

HERB_v2

Preferred

Name

Peonidin 3-O-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Peonidin 3-O-glucoside chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Peonidin 3-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Peonidin 3-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Peonidin 3-monoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Peonidin 3-monoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Peonidin monoglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Peonidin monoglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Peonidin-3-O-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

Peonidin-3-O-glucoside chloride

Role

alias

Source

HERB_v2

Preferred

Name

peonidin 3-O-beta-D-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

peonidin 3-O-beta-D-glucoside

Role

alias

Source

itcmdb_public

Preferred

Name

peonidin 3-glucoside

Role

alias

Source

HERB_v2

Preferred

Name

peonidin 3-glucoside

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

Peonidin 3-O-glucosidePeonidin-3-o-glucosidePU(2) TAO(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol3'-O-methylcyanidin 3-O-beta-D-glucoside68795-37-96906-39-4CHEBI:74793CHEMBL1784263D5ZBS8SDA7DTXSID70988503GlucopeonidinPEONIDIN-3-GLUCOSIDE CHLORIDEPeonidin 3-O-glucoside chloridePeonidin 3-beta-D-glucosidePeonidin 3-monoglucosidePeonidin monoglucosidePeonidin-3-O-glucoside chloridepeonidin 3-O-beta-D-glucosidepeonidin 3-glucoside

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN039192HBIN039195HBIN039196

Npass

NPC3206NPC490517

Tcmid

168883617938934

Pub Chem

1431115114311152443654

Tcmbank

TCMBANKIN009753TCMBANKIN048298

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C22H22O11.ClH/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22;/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26);1H/t17-,18-,19+,20-,22-;/m1./s1InChI=1S/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1

Mol Wt

463.4150000000001498.8680000000001

Smiles

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Mol Log P

-2.3109999999999990.6850000000000009

In Ch Ikey

VDTNZDSOEFSAIZ-VXZFYHBOSA-NZZWPMFROUHHAKY-OUUKCGNVSA-O

Tcm Name2

PU(2) TAO

Mol2 Path

/TCM_database/2007_3d_all/16901.mol2

Reference

660, 1521

Num Hdonors

Drug Likeness

0.1880.264

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)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)OCOC1=C(C=CC(=C1)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)O.[Cl-]

Canonical Smiles

COC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)OCOC1=C(C=CC(=C1)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(C(O4)CO)O)O)O)O)O)O.[Cl-]

Herb Alias Names

68795-37-9peonidin 3-O-beta-D-glucosideCHEBI:74793(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol3'-O-methylcyanidin 3-O-beta-D-glucosideD5ZBS8SDA7Peonidin 3-beta-D-glucosideCHEMBL1784263DTXSID70988503

Molecular Weight

463.4 g/mol498.9 g/mol

Molecular Formula

C22H23O11+

Molecular Formula

C22H23ClO11C22H23O11+

Num Rotatable Bonds