Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16252
- Core Entity Id
- 21233
- Source Entity Count
- 1
- Preferred Name
- Daucic acid
- Name En
- Pubchem Id
- 21578281
- Smiles Canonical
- C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
- Molecular Formula
- C7H8O7
- Molecular Weight
- 204.1340
- Inchikey
- KUKCUROTFRBUNU-GMSGWIQWSA-N
- Inchi
- InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)/t2-,4-,5+/m1/s1
- Isomeric Smiles
- C1=C(O[C@@H]([C@@H]([C@@H]1O)O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.8399
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Daucic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Daucic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Daucic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Daucic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
daucic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Daucic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Daucic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(2S,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Anhydro-3-deoxy-D-xylo-hept-2-enaric acid, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Anhydro-5-deoxy-D-arabino-hept-5-enaric acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Anhydro-5-deoxy-D-arabino-hept-5-enaric acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
34098-52-7
Role
alias
Source
HERB_v2
Preferred
No
Name
34098-52-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
4Q78JV26SN
Role
alias
Source
HERB_v2
Preferred
No
Name
4Q78JV26SN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSU6S
Role
alias
Source
TCMBank
Preferred
No
Name
D-arabino-Hept-5-enaric acid, 2,6-anhydro-5-deoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
D-arabino-Hept-5-enaric acid, 2,6-anhydro-5-deoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Daucic acid, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7151188
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7151188
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Daucic acid(2S,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid2,6-Anhydro-3-deoxy-D-xylo-hept-2-enaric acid, 9CI2,6-Anhydro-5-deoxy-D-arabino-hept-5-enaric acid3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid34098-52-74Q78JV26SNAC1NSU6SD-arabino-Hept-5-enaric acid, 2,6-anhydro-5-deoxy-Daucic acid, (-)-SCHEMBL7151188
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022761
Npass
NPC109054
Tcmid
260454675
Sym Map
SMIT19013
Pub Chem
215782815316316
Tcmbank
TCMBANKIN027025
Etcm Ingredient
Daucic acid
Itcmdb Generated
ITX-INGREDIENT-BB1FF316BC58
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C7H8O7/c8-2-1-3(6(10)11)14-5(4(2)9)7(12)13/h1-2,4-5,8-9H,(H,10,11)(H,12,13)/t2-,4-,5+/m1/s1
Mol Wt
204.134
Smiles
C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
Mol Log P
-1.839899999999999
Version
v1,v2
In Ch Ikey
KUKCUROTFRBUNU-GMSGWIQWSA-N
Suppress
0
Num Hdonors
4
Drug Likeness
0.416
Num Hacceptors
5
Isomeric Smiles
C1=C(O[C@@H]([C@@H]([C@@H]1O)O)C(=O)O)C(=O)O
Canonical Smiles
C1=C(OC(C(C1O)O)C(=O)O)C(=O)O
Herb Alias Names
(-)-Daucic acid2,6-Anhydro-3-deoxy-D-lyxo-hept-2-enaric acid34098-52-7(2S,3R,4R)-3,4-dihydroxy-3,4-dihydro-2H-pyran-2,6-dicarboxylic acidDaucic acid, (-)-4Q78JV26SNSCHEMBL71511882,6-Anhydro-5-deoxy-D-arabino-hept-5-enaric acidD-arabino-Hept-5-enaric acid, 2,6-anhydro-5-deoxy-
Molecular Weight
204.030
Molecular Weight
204.13 g/mol
Molecular Formula
C7H8O7
Molecular Formula
C7H8O7
Molecular Formula
C7H8O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.363