Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29297
- Core Entity Id
- 35750
- Source Entity Count
- 1
- Preferred Name
- Pelargonidin
- Name En
- Pubchem Id
- 440832
- Smiles Canonical
- C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
- Molecular Formula
- C15H11ClO5
- Molecular Weight
- 306.7010
- Inchikey
- YPVZJXMTXCOTJN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
- Isomeric Smiles
- C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
- Cas Id
- 134-04-3
- Ob Score
- 37.9880
- Mol Logp
- 0.2073
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4820
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pelargonidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pelargonidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pelargonidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pelargonidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pelargonidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
134-04-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
134-04-3
Role
alias
Source
HERB_v2
Preferred
No
Name
134-04-3 (chloride)
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)chromenylium-3,5,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavylium
Role
alias
Source
TCMBank
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavylium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4',5,7-Tetrahydroxyflavylium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda-chromen-1-ylium
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium
Role
alias
Source
TCMBank
Preferred
No
Name
7690-51-9
Role
alias
Source
TCMBank
Preferred
No
Name
A806724
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L9A0P
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50121994
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50326998
Role
alias
Source
TCMBank
Preferred
No
Name
C05904
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:25863
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28510
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:28510
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1197905
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL591036
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12010003
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargonidin
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargonidin chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonidin chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargonidin-3,5-diglucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargonidol chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Pelargonidol chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20592
Role
alias
Source
TCMBank
Preferred
No
Name
XVFMGWDSJLBXDZ-UHFFFAOYSA-O
Role
alias
Source
TCMBank
Preferred
No
Name
ZB012073
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC391840
Role
alias
Source
TCMBank
Preferred
No
Name
anthocyanidin
Role
alias
Source
TCMBank
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
pelargonidin 3,5-di-O-glycoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
pelargonidin-3,5-di-O-glucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Name
pelargonidin-3-O-glucoside_qt
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Benzopyrylium, 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-134-04-3134-04-3 (chloride)2-(4-hydroxyphenyl)-1-benzopyrylium-3,5,7-triol2-(4-hydroxyphenyl)chromenylium-3,5,7-triol3,4',5,7-Tetrahydroxyflavylium3,4',5,7-Tetrahydroxyflavylium chloride3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium3,5,7-trihydroxy-2-(4-hydroxyphenyl)-1lambda-chromen-1-ylium3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromenylium7690-51-9A806724AC1L9A0PBDBM50121994BDBM50326998C05904CHEBI:25863CHEBI:28510CHEMBL1197905CHEMBL591036LMPK12010003Pelargonidin chloridePelargonidin-3,5-diglucoside_qtPelargonidol chlorideSCHEMBL20592XVFMGWDSJLBXDZ-UHFFFAOYSA-OZB012073ZINC391840anthocyanidinchloridepelargonidin 3,5-di-O-glycoside_qtpelargonidin-3,5-di-O-glucoside_qtpelargonidin-3-O-glucoside_qt
Cross References
Trusted external identifiers retained for this final record.
Cas
134-04-3
Hit
C0294
Herb
HBIN039072
Npass
NPC190454
Tcmid
16765
Tcmsp
MOL001004
Sym Map
SMIT00436
Tcm Id
18678205582055923629
Pub Chem
44083267249
Tcmbank
TCMBANKIN002539
Etcm Ingredient
Pelargonidin
Itcmdb Generated
ITX-INGREDIENT-CC8B4D58088C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H10O5.ClH/c16-9-3-1-8(2-4-9)15-13(19)7-11-12(18)5-10(17)6-14(11)20-15;/h1-7H,(H3-,16,17,18,19);1H
Mol Wt
306.701
Cas Id
134-04-3
Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O
Mol Log P
0.2072999999999999
Version
v1,v2
In Ch Ikey
YPVZJXMTXCOTJN-UHFFFAOYSA-N
Ob Score
37.98837.98831237.98831233
Suppress
0
Num Hdonors
4
Drug Likeness
0.482
Num Hacceptors
4
Isomeric Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
Molecule Weight
271.26
Canonical Smiles
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O)O)O)O.[Cl-]
Herb Alias Names
Pelargonidin chloride134-04-3PELARGONIDIN (CHLORIDE)3,5,7-Trihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloridePelargonidol chloride3,4',5,7-Tetrahydroxyflavylium chloridePelargonidinchlorideCHEBI:285102-(4-hydroxyphenyl)chromenylium-3,5,7-triolchloride
Molecular Weight
280.130
Molecular Weight
271.24 g/mol
Molecule Formula
C15H11O5+
Molecular Formula
C15H20O5
Molecular Formula
C15H11O5+
Molecular Formula
C15H11ClO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.608