Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5886
- Core Entity Id
- 9728
- Source Entity Count
- 1
- Preferred Name
- 4-coffee acid
- Name En
- Pubchem Id
- 6850756
- Smiles Canonical
- CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
- Molecular Formula
- C25H28N6O7
- Molecular Weight
- 524.5340
- Inchikey
- GCXWWLLWAMSGEL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
- Isomeric Smiles
- CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1126
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4- coffee acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-coffee acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-coffee acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-methylpyridin-1-ium-3-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methylpyridin-1-ium-3-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
84650-00-0
Role
alias
Source
HERB_v2
Preferred
No
Name
84650-00-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
furan
Role
alias
Source
HERB_v2
Preferred
No
Name
furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
pyridine-3-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
pyridine-3-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4- coffee acid1,3,7-trimethyl-4,5-dihydropurine-2,6-dione1-methylpyridin-1-ium-3-carboxylate84650-00-0furanpyridine-3-carboxylic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN010300
Tcmid
34446
Pub Chem
6850756
Tcmbank
TCMBANKIN002784
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H12N4O2.C7H7NO2.C6H5NO2.C4H4O/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-8-4-2-3-6(5-8)7(9)10;8-6(9)5-2-1-3-7-4-5;1-2-4-5-3-1/h4-6H,1-3H3;2-5H,1H3;1-4H,(H,8,9);1-4H
Mol Wt
524.5340000000002
Smiles
CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
Mol Log P
0.1126000000000042
In Ch Ikey
GCXWWLLWAMSGEL-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.458
Num Hacceptors
9
Isomeric Smiles
CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
Canonical Smiles
CN1C=NC2C1C(=O)N(C(=O)N2C)C.C[N+]1=CC=CC(=C1)C(=O)[O-].C1=COC=C1.C1=CC(=CN=C1)C(=O)O
Herb Alias Names
84650-00-0furan1-methylpyridin-1-ium-3-carboxylatepyridine-3-carboxylic acid1,3,7-trimethyl-4,5-dihydropurine-2,6-dione
Molecular Formula
C25H28N6O7
Molecular Formula
C25H28N6O7
Num Rotatable Bonds
2