Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5573
- Core Entity Id
- 9386
- Source Entity Count
- 1
- Preferred Name
- 4,4'-dimethoxyvulpinicacid
- Name En
- Pubchem Id
- 54718139
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)O
- Molecular Formula
- C21H18O7
- Molecular Weight
- 382.3680
- Inchikey
- VEJPFWDEGBXEMC-HTXNQAPBSA-N
- Inchi
- InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=C(C=C3)OC)\C(=O)OC)/OC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.1140
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6270
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4'-Dimethoxyvulpinic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4'-dimethoxyvulpinicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4'-dimethoxyvulpinicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄颖匹马伯
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG YING PI MA BO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Hardpeel Puff-ball*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
38746-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
38746-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-Dimethoxyvulpinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-Dimethoxyvulpinate
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4'-dimethoxyvulpinic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4'-dimethoxyvulpinic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:197931
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:197931
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL455874
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL455874
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-((2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene)-2-(4-methoxyphenyl)acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-((2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene)-2-(4-methoxyphenyl)acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2E)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,4'-Dimethoxyvulpinic acid黄颖匹马伯HUANG YING PI MA BOYellow Hardpeel Puff-ball*38746-90-64,4'-DimethoxyvulpinateCHEBI:197931CHEMBL455874Methyl 2-((2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene)-2-(4-methoxyphenyl)acetic acidmethyl (2E)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetatemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009944
Tcmid
6297
Pub Chem
54718139
Tcmbank
TCMBANKIN016515TCMBANKIN032181
Itcmdb Generated
ITX-INGREDIENT-0260D3E8EE20
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H18O7/c1-25-14-8-4-12(5-9-14)16-18(22)19(28-21(16)24)17(20(23)27-3)13-6-10-15(26-2)11-7-13/h4-11,22H,1-3H3/b19-17+
Mol Wt
382.3680000000002
Smiles
COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)O
Mol Log P
3.114000000000001
In Ch Ikey
VEJPFWDEGBXEMC-HTXNQAPBSA-N
Tcm Name
黄颖匹马伯
Tcm Name2
HUANG YING PI MA BO
Mol2 Path
/TCM_database/2007_3d_all/06298.mol2
Reference
5406
Num Hdonors
1
Tcm Name En
Yellow Hardpeel Puff-ball*
Drug Likeness
0.627
Num Hacceptors
7
Isomeric Smiles
COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=C(C=C3)OC)\C(=O)OC)/OC2=O)O
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)O
Herb Alias Names
4,4'-dimethoxyvulpinic acidmethyl (2E)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene)-2-(4-methoxyphenyl)acetatemethyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-(4-methoxyphenyl)acetateMethyl 2-((2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene)-2-(4-methoxyphenyl)acetic acidMethyl 2-[(2E)-3-hydroxy-4-(4-methoxyphenyl)-5-oxo-2,5-dihydrofuran-2-ylidene]-2-(4-methoxyphenyl)acetic acid4,4'-DimethoxyvulpinateCHEMBL455874CHEBI:19793138746-90-6methyl (2E)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Molecular Weight
382.4 g/mol
Molecular Formula
C21H18O7
Molecular Formula
C21H18O7
Num Rotatable Bonds
5