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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26085
- Core Entity Id
- 32184
- Source Entity Count
- 1
- Preferred Name
- Methyl 4,4'-dimethoxyvulpinate
- Name En
- Pubchem Id
- 21678467
- Smiles Canonical
- COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)OC
- Molecular Formula
- C22H20O7
- Molecular Weight
- 396.3950
- Inchikey
- YMKVBCRZKHLPMY-CZIZESTLSA-N
- Inchi
- InChI=1S/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+
- Isomeric Smiles
- COC1=CC=C(C=C1)C2=C(/C(=C(/C3=CC=C(C=C3)OC)\C(=O)OC)/OC2=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2024
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl 4,4'-dimethoxyvulpinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl 4,4'-dimethoxyvulpinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
methyl 4,4'-dimethoxyvulpinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:199934
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:199934
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+
Role
alias
Source
HERB_v2
Preferred
No
Name
YMKVBCRZKHLPMY-CZIZESTLSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
YMKVBCRZKHLPMY-CZIZESTLSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2E)-2-[3-methoxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2E)-2-[3-methoxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4,4'-dimethoxy vulpinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl 4,4'-dimethoxy vulpinate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEBI:199934InChI=1/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+YMKVBCRZKHLPMY-CZIZESTLSA-methyl (2E)-2-[3-methoxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetatemethyl 4,4'-dimethoxy vulpinate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035008
Tcmid
14314
Pub Chem
21678467
Tcmbank
TCMBANKIN017765
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+
Mol Wt
396.3950000000002
Smiles
COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)OC
Mol Log P
3.202400000000002
In Ch Ikey
YMKVBCRZKHLPMY-CZIZESTLSA-N
Num Hdonors
0
Drug Likeness
0.548
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)OC
Canonical Smiles
COC1=CC=C(C=C1)C2=C(C(=C(C3=CC=C(C=C3)OC)C(=O)OC)OC2=O)OC
Herb Alias Names
methyl 4,4'-dimethoxy vulpinateYMKVBCRZKHLPMY-CZIZESTLSA-CHEBI:199934InChI=1/C22H20O7/c1-25-15-9-5-13(6-10-15)17-19(27-3)20(29-22(17)24)18(21(23)28-4)14-7-11-16(26-2)12-8-14/h5-12H,1-4H3/b20-18+methyl (2E)-2-[3-methoxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]-2-(4-methoxyphenyl)acetate
Molecular Weight
396.4 g/mol
Molecular Formula
C22H20O7
Molecular Formula
C22H20O7
Num Rotatable Bonds
6