Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25554
- Core Entity Id
- 31599
- Source Entity Count
- 1
- Preferred Name
- Malvidin-3-arabinoside
- Name En
- Pubchem Id
- 91810654
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
- Molecular Formula
- C22H23ClO11
- Molecular Weight
- 498.8680
- Inchikey
- FXWDXPVECLXGRZ-XIGYXKQDSA-N
- Inchi
- InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21;/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27);1H/t13-,18-,20+,22-;/m0./s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- -1.6633
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Malvidin-3-arabinoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Malvidin-3-arabinoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Malvidin-3-arabinoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
malvidin-3-arabinoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
28500-04-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
28500-04-1
Role
alias
Source
HERB_v2
Preferred
No
Name
679429-95-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
679429-95-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin 3-arabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin 3-arabinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malvidin 3-monoarabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin 3-monoarabinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malvidin 3-o-alpha-L-arabinopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin 3-o-alpha-L-arabinopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malvidin arabinoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Malvidin arabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin-3-O-arabinoside chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Malvidin-3-O-arabinoside chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
P80A93IF7N
Role
alias
Source
itcmdb_public
Preferred
No
Name
P80A93IF7N
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P80A93IF7N
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P80A93IF7N
Role
alias
Source
HERB_v2
Preferred
No
Name
malvidin-3-o-arabinoside
Role
alias
Source
HERB_v2
Preferred
No
Name
malvidin-3-o-arabinoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
28500-04-1679429-95-9Malvidin 3-arabinosideMalvidin 3-monoarabinosideMalvidin 3-o-alpha-L-arabinopyranosideMalvidin arabinosideMalvidin-3-O-arabinoside chlorideP80A93IF7NUNII-P80A93IF7Nmalvidin-3-o-arabinoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034361
Tcmid
13450
Pub Chem
91810654
Tcmbank
TCMBANKIN035087
Etcm Ingredient
Malvidin-3-arabinoside
Itcmdb Generated
ITX-INGREDIENT-7E570AA0C6BC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H22O11.ClH/c1-29-15-3-9(4-16(30-2)19(15)27)21-17(33-22-20(28)18(26)13(25)8-31-22)7-11-12(24)5-10(23)6-14(11)32-21;/h3-7,13,18,20,22,25-26,28H,8H2,1-2H3,(H2-,23,24,27);1H/t13-,18-,20+,22-;/m0./s1
Mol Wt
498.8680000000002
Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
Mol Log P
-1.663299999999999
In Ch Ikey
FXWDXPVECLXGRZ-XIGYXKQDSA-N
Num Hdonors
6
Drug Likeness
0.222
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@H](CO4)O)O)O)O)O.[Cl-]
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2=[O+]C3=CC(=CC(=C3C=C2OC4C(C(C(CO4)O)O)O)O)O.[Cl-]
Herb Alias Names
Malvidin-3-O-arabinoside chlorideMalvidin 3-arabinoside28500-04-1Malvidin arabinosidemalvidin-3-o-arabinosideMalvidin 3-monoarabinosideUNII-P80A93IF7NP80A93IF7NMalvidin 3-o-alpha-L-arabinopyranoside679429-95-9
Molecular Weight
498.090
Molecular Weight
498.9 g/mol
Molecular Formula
C22H23ClO11
Molecular Formula
C22H23ClO11
Molecular Formula
C22H23ClO11
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.469
Quantitative Estimate Of Drug Likeness（Qed）
0.302