IngredientID 29298

Pelargonidin-3,5-diglucoside

C27H31ClO15

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 11Ingredient: 1Links: 11

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 29298
Core Entity Id: 35751
Source Entity Count: 1
Preferred Name: Pelargonidin-3,5-diglucoside
Name En
Pubchem Id: 15199439
Smiles Canonical: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
Molecular Formula: C27H31ClO15
Molecular Weight: 595.5300
Inchikey: DIRROHKULXIUCB-DHJOXOLYSA-N
Inchi: InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1
Isomeric Smiles: C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)O
Cas Id: 17334-58-6
Ob Score: 10.9560
Mol Logp: -1.8505
Num H Donors: 10
Num H Acceptors: 14
Num Rotatable Bonds: 7
Drug Likeness: 0.1100
Polar Surface Area: 251.0000
Molecular Volume: 358.0000
Alogp: -2.0000

Names

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

Name

Pelargonidin 3,5-Di-O-Glycoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin-3,5-Di-O-Glucoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin 3,5-Di-O-Glycoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin 3,5-di-o-glycoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pelargonidin 3,5-di-o-glycoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pelargonidin-3,5-Di-O-Glucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin-3,5-Diglucoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Pelargonidin-3,5-di-o-glucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pelargonidin-3,5-di-o-glucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pelargonidin-3,5-diglucoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Pelargonidin-3,5-diglucoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Pelargonidin-3,5-diglucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Pelargonidin-3,5-diglucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pelargonidin 3,5-di-O-glycoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

pelargonidin 3,5-di-O-glycoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pelargonidin-3,5-di-O-glucoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

pelargonidin-3,5-di-O-glucoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

17334-58-6

Role

alias

Source

HERB_v2

Preferred

Name

17334-58-6

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 241-360-0

Role

alias

Source

itcmdb_public

Preferred

Name

EINECS 241-360-0

Role

alias

Source

HERB_v2

Preferred

Name

NSC 87526

Role

alias

Source

HERB_v2

Preferred

Name

NSC 87526

Role

alias

Source

itcmdb_public

Preferred

Name

PELARGONIDINE-3-RHAMOGLUCOSIDE

Role

alias

Source

itcmdb_public

Preferred

Name

PELARGONIDINE-3-RHAMOGLUCOSIDE

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin 3,5-diglucoside

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonidin 3,5-diglucoside

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin-3,5-O-diglucoside chloride

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonidin-3,5-O-diglucoside chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonin

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonin

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonin (glycoside)

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonin (glycoside)

Role

alias

Source

HERB_v2

Preferred

Name

Pelargonin chloride

Role

alias

Source

itcmdb_public

Preferred

Name

Pelargonin chloride

Role

alias

Source

HERB_v2

Preferred

Name

UNII-4OJV6238UJ

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-4OJV6238UJ

Role

alias

Source

HERB_v2

Preferred

Name

pelargonidin-3,5-diglucoside

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Pelargonidin 3,5-Di-O-GlycosidePelargonidin-3,5-Di-O-Glucoside17334-58-6EINECS 241-360-0NSC 87526PELARGONIDINE-3-RHAMOGLUCOSIDEPelargonidin 3,5-diglucosidePelargonidin-3,5-O-diglucoside chloridePelargoninPelargonin (glycoside)Pelargonin chlorideUNII-4OJV6238UJ

Cross References

Trusted external identifiers retained for this final record.

Cas

17334-58-6

Herb

HBIN039073HBIN039074HBIN039075

Tcmid

16769

Tcmsp

MOL001003MOL004442MOL012780

Sym Map

SMIT01061SMIT03486SMIT13511

Pub Chem

151994391676425320453

Tcmbank

TCMBANKIN004359TCMBANKIN031607TCMBANKIN047211

Etcm Ingredient

Pelargonidin-3,5-diglucosidepelargonidin 3,5-di-O-glycosidepelargonidin-3,5-di-O-glucoside

Itcmdb Generated

ITX-INGREDIENT-2DC13CB70457ITX-INGREDIENT-479B664CE47BITX-INGREDIENT-8EA53AE65521

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

-2

In Ch I

InChI=1S/C27H30O15.ClH/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27;/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31);1H/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-;/m1./s1InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18+,19-,20+,21+,22-,23-,24+,26-,27+/m1/s1

Mol Wt

595.5300000000004630.9830000000004

Cas Id

17334-58-6

Smiles

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]

37 Flag

C Count

Mol Log P

-1.8505-4.846499999999993

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

DIRROHKULXIUCB-DHJOXOLYSA-NSLCKJKWFULXZBD-PKICTZKZSA-O

Ob Score

10.95610.956453510.9564546.0758496.0758493916.0767.0427.0421947.042194244

Suppress

Mol2 Path

/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/月季花/3D/Pelargonidin 3,5-di-O-glycoside.mol2

Num Hdonors

Num H Donors

Drug Likeness

0.110.135

Num Hacceptors

Isomeric Smiles

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@@H]([C@H]([C@@H](O5)CO)O)O)O)OC1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O.[Cl-]

Molecule Weight

595.58

Num H Acceptors

Canonical Smiles

C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)OC1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O.[Cl-]

Herb Alias Names

Pelargonin chloride17334-58-6Pelargonin (glycoside)UNII-4OJV6238UJPelargoninPelargonidin 3,5-diglucosideEINECS 241-360-0NSC 87526PELARGONIDINE-3-RHAMOGLUCOSIDEPelargonidin-3,5-O-diglucoside chloride

Molecular Weight

595.170604.240

Molecular Volume

358

Molecular Weight

595.5 g/mol595.58631 g/mol

Molecule Formula

C27H31O15+

Molecular Formula

C27H31O15+C27H40O15

Molecular Formula

C27H31ClO15C27H31O15+

Molecular Formula

C27H31ClO15C27H31O15+

Num Rotatable Bonds

Molecular Polar Surface Area

251

Fda Maximum Daily Dose (Fdamdd)

0.0010.018

Quantitative Estimate Of Drug Likeness（Qed）

0.1350.144