Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 748
- Core Entity Id
- 4024
- Source Entity Count
- 1
- Preferred Name
- 2,4'-dihydroxy-5-carboxy-dibenyl ether
- Name En
- Pubchem Id
- 12661648
- Smiles Canonical
- C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O
- Molecular Formula
- C13H10O5
- Molecular Weight
- 246.2180
- Inchikey
- DAXPPWAZMFBKSW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H10O5/c14-9-2-4-10(5-3-9)18-12-7-8(13(16)17)1-6-11(12)15/h1-7,14-15H,(H,16,17)
- Isomeric Smiles
- C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5883
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4'-Dihydroxy-5-carboxy-dibenyl ether
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4'-dihydroxy-5-carboxy-dibenyl ether
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4'-dihydroxy-5-carboxy-dibenyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,4'-dihydroxy-5-carboxy-dibenyl ether
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004320
Tcmid
5785
Pub Chem
12661648
Tcmbank
TCMBANKIN043614
Etcm Ingredient
2,4'-Dihydroxy-5-carboxy-dibenyl ether
Itcmdb Generated
ITX-INGREDIENT-CF5A573E7659
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H10O5/c14-9-2-4-10(5-3-9)18-12-7-8(13(16)17)1-6-11(12)15/h1-7,14-15H,(H,16,17)
Mol Wt
246.218
Smiles
C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O
Mol Log P
2.588300000000002
In Ch Ikey
DAXPPWAZMFBKSW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/05786.mol2
Reference
4304
Num Hdonors
3
Drug Likeness
0.774
Num Hacceptors
4
Isomeric Smiles
C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O
Canonical Smiles
C1=CC(=CC=C1O)OC2=C(C=CC(=C2)C(=O)O)O
Molecular Weight
246.050
Molecular Formula
C13H10O5
Molecular Formula
C13H10O5
Molecular Formula
C13H10O5
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.774