Relationship Network
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21726
- Core Entity Id
- 27335
- Source Entity Count
- 1
- Preferred Name
- Hydrangeic acid
- Name En
- Pubchem Id
- 5318116
- Smiles Canonical
- C1=CC(=C(C(=C1)O)C(=O)O)C=CC2=CC=C(C=C2)O
- Molecular Formula
- C15H12O4
- Molecular Weight
- 256.2570
- Inchikey
- UWXXIBUTKVUHTR-QPJJXVBHSA-N
- Inchi
- InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9664
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrangeic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Hydrangeic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hydrangeic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrangeic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrangeic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydrangeic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
BA XIANG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(E)-2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
113428-99-2
Role
alias
Source
HERB_v2
Preferred
No
Name
113428-99-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethenyl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-(2-(4-hydroxyphenyl)ethenyl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Hydroxy-6-(4-hydroxystyryl)benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hydroxy-6-[2- vinyl]benzoicacid
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Hydroxy-6-[2- vinyl]benzoicacid
Role
alias
Source
TCMBank
Preferred
No
Name
2-Stilbenecarboxylic acid, 3,4'-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Stilbenecarboxylic acid, 3,4'-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-dihydroxystilbene-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4'-dihydroxystilbene-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-79-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
491-79-2
Role
alias
Source
HERB_v2
Preferred
No
Name
491-79-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
491-79-2
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWEB
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWEB
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK628700
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK628700
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030588630
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030588630
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL248347
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL248347
Role
alias
Source
SymMap_v2
Preferred
No
Name
GYE4WJ5J43
Role
alias
Source
HERB_v2
Preferred
No
Name
GYE4WJ5J43
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hydrangeic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydrangeic acid
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL5352105
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL5352105
Role
alias
Source
TCMBank
Preferred
No
Name
hydrangeaic acid
Role
alias
Source
SymMap_v2
Preferred
No
Name
hydrangeaic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
BA XIANG HUA(E)-2-Hydroxy-6-(4-hydroxystyryl)benzoic acid113428-99-22-Hydroxy-6-(2-(4-hydroxyphenyl)ethenyl)benzoic acid2-Hydroxy-6-(4-hydroxystyryl)benzoic acid2-Hydroxy-6-[2- vinyl]benzoicacid2-Stilbenecarboxylic acid, 3,4'-dihydroxy-2-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid3,4'-dihydroxystilbene-2-carboxylic acid491-79-2AC1NSWEBAK628700AKOS030588630CHEMBL248347GYE4WJ5J43SCHEMBL5352105hydrangeaic acid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029654
Npass
NPC198336
Tcmid
311289698
Sym Map
SMIT19237
Pub Chem
5318116
Tcmbank
TCMBANKIN041055
Etcm Ingredient
Hydrangeic acid
Itcmdb Generated
ITX-INGREDIENT-A4E6F0FE0E25
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H12O4/c16-12-8-5-10(6-9-12)4-7-11-2-1-3-13(17)14(11)15(18)19/h1-9,16-17H,(H,18,19)/b7-4+
Mol Wt
256.257
Mol Log P
2.966400000000001
Version
v1,v2
In Ch Ikey
UWXXIBUTKVUHTR-QPJJXVBHSA-N
Suppress
0
Tcm Name2
BA XIANG HUA
Mol2 Path
/TCM_database/2007_3d_all/09699.mol2
Reference
6
Num Hdonors
3
Drug Likeness
0.738
Num Hacceptors
3
Isomeric Smiles
C1=CC(=C(C(=C1)O)C(=O)O)/C=C/C2=CC=C(C=C2)O
Canonical Smiles
C1=CC(=C(C(=C1)O)C(=O)O)C=CC2=CC=C(C=C2)O
Herb Alias Names
491-79-2GYE4WJ5J43113428-99-22-hydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]benzoic acid3,4'-dihydroxystilbene-2-carboxylic acid2-Hydroxy-6-(4-hydroxystyryl)benzoic acid2-Stilbenecarboxylic acid, 3,4'-dihydroxy-(E)-2-Hydroxy-6-(4-hydroxystyryl)benzoic acid2-Hydroxy-6-(2-(4-hydroxyphenyl)ethenyl)benzoic acid
Molecular Weight
256.070
Molecular Weight
256.25 g/mol
Molecular Formula
C15H12O4
Molecular Formula
C15H12O4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.738