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
- 2308
- Core Entity Id
- 5753
- Source Entity Count
- 1
- Preferred Name
- 2-o-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenylaceticacid
- Name En
- Pubchem Id
- 44583925
- Smiles Canonical
- C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O
- Molecular Formula
- C15H12O8
- Molecular Weight
- 320.2530
- Inchikey
- YTJJRAWFHJBAMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H12O8/c16-8-4-11(18)9(6-14(20)21)13(5-8)23-15(22)7-1-2-10(17)12(19)3-7/h1-5,16-19H,6H2,(H,20,21)
- Isomeric Smiles
- C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3553
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.3220
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-(3,4-Dihydroxybenzoyl)-2,4,6-trihydroxyphenylacetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenylaceticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenylaceticacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-o-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxy-phenylaceticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
AKOS040740088
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040740088
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521876
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL521876
Role
alias
Source
itcmdb_public
Preferred
No
Name
Compound NP-001096
Role
alias
Source
HERB_v2
Preferred
No
Name
Compound NP-001096
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1771466
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1771466
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-O-(3,4-Dihydroxybenzoyl)-2,4,6-trihydroxyphenylacetic acidAKOS040740088CHEMBL521876Compound NP-001096SCHEMBL1771466
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006164
Npass
NPC262282
Tcmid
5767
Pub Chem
44583925
Tcmbank
TCMBANKIN003096
Etcm Ingredient
2-O-(3,4-Dihydroxybenzoyl)-2,4,6-trihydroxyphenylacetic acid
Itcmdb Generated
ITX-INGREDIENT-411494786B2D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O8/c16-8-4-11(18)9(6-14(20)21)13(5-8)23-15(22)7-1-2-10(17)12(19)3-7/h1-5,16-19H,6H2,(H,20,21)
Mol Wt
320.253
Smiles
C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O
Mol Log P
1.355300000000001
In Ch Ikey
YTJJRAWFHJBAMT-UHFFFAOYSA-N
Num Hdonors
5
Drug Likeness
0.322
Num Hacceptors
7
Isomeric Smiles
C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C(=O)OC2=CC(=CC(=C2CC(=O)O)O)O)O)O
Herb Alias Names
Compound NP-001096CHEMBL521876SCHEMBL1771466AKOS040740088
Molecular Weight
320.050
Molecular Formula
C15H12O8
Molecular Formula
C15H12O8
Molecular Formula
C15H12O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.322