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
- 22702
- Core Entity Id
- 28418
- Source Entity Count
- 1
- Preferred Name
- Isolecanoricacid
- Name En
- Pubchem Id
- 67204387
- Smiles Canonical
- CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O
- Molecular Formula
- C16H14O7
- Molecular Weight
- 318.2810
- Inchikey
- DANZDSKFOPOJCC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O7/c1-7-3-9(17)5-11(19)13(7)16(22)23-12-6-10(18)4-8(2)14(12)15(20)21/h3-6,17-19H,1-2H3,(H,20,21)
- Isomeric Smiles
- CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3376
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isolecanoricacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isolecanoricacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isolecanoricacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL4097747
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4097747
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1898807
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1898807
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL4097747SCHEMBL1898807
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030860
Npass
NPC29617
Tcmid
11483
Pub Chem
67204387
Tcmbank
TCMBANKIN022258
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H14O7/c1-7-3-9(17)5-11(19)13(7)16(22)23-12-6-10(18)4-8(2)14(12)15(20)21/h3-6,17-19H,1-2H3,(H,20,21)
Mol Wt
318.281
Smiles
CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O
Mol Log P
2.337640000000001
In Ch Ikey
DANZDSKFOPOJCC-UHFFFAOYSA-N
Num Hdonors
4
Drug Likeness
0.505
Num Hacceptors
6
Isomeric Smiles
CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O
Canonical Smiles
CC1=CC(=CC(=C1C(=O)OC2=C(C(=CC(=C2)O)C)C(=O)O)O)O
Herb Alias Names
SCHEMBL1898807CHEMBL4097747
Molecular Weight
318.28 g/mol
Molecular Formula
C16H14O7
Molecular Formula
C16H14O7
Num Rotatable Bonds
3