Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16508
- Core Entity Id
- 21519
- Source Entity Count
- 1
- Preferred Name
- Dehydroshikimicacid
- Name En
- Pubchem Id
- 4635868
- Smiles Canonical
- C1C(=CC(C(C1=O)O)O)C(=O)O
- Molecular Formula
- C7H8O5
- Molecular Weight
- 172.1360
- Inchikey
- XNEFHYFPRJBTJF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)
- Isomeric Smiles
- C1C(=CC(C(C1=O)O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.3080
- Num H Donors
- 3
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydroshikimic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydroshikimicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dehydroshikimicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydroshikimicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dehydroshikimicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NE398
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:167871
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:167871
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroshikimic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroshikimic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
dehydroshikimic acid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dehydroshikimic acid3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acidAC1NE398CHEBI:167871
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023079
Npass
NPC118244
Tcmid
259424967
Sym Map
SMIT14958SMIT19007
Pub Chem
4635868
Tcmbank
TCMBANKIN028711
Etcm Ingredient
Dehydroshikimic acid
Itcmdb Generated
ITX-INGREDIENT-318612ADA2D6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)
Mol Wt
172.136
Smiles
C1C(=CC(C(C1=O)O)O)C(=O)O
Mol Log P
-1.308
Version
v1,v2
In Ch Ikey
XNEFHYFPRJBTJF-UHFFFAOYSA-N
Suppress
0
Num Hdonors
3
Drug Likeness
0.456
Num Hacceptors
4
Isomeric Smiles
C1C(=CC(C(C1=O)O)O)C(=O)O
Canonical Smiles
C1C(=CC(C(C1=O)O)O)C(=O)O
Herb Alias Names
Dehydroshikimic acid3,4-dihydroxy-5-oxocyclohexene-1-carboxylic acidCHEBI:167871
Molecular Weight
172.040
Molecule Formula
C7H8O5
Molecular Formula
C7H8O5
Molecular Formula
C7H8O5
Molecular Formula
C7H8O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.420
Quantitative Estimate Of Drug Likeness（Qed）
0.298