Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26591
- Core Entity Id
- 32745
- Source Entity Count
- 1
- Preferred Name
- Monocaffeyltartaric acid
- Name En
- Pubchem Id
- 129716404
- Smiles Canonical
- C1=CC(=C(C=C1C=CCC(C(C(=O)O)O)(C(=O)O)O)O)O
- Molecular Formula
- C13H14O8
- Molecular Weight
- 298.2470
- Inchikey
- DLBZXSBRTZLLKR-OWOJBTEDSA-N
- Inchi
- InChI=1S/C13H14O8/c14-8-4-3-7(6-9(8)15)2-1-5-13(21,12(19)20)10(16)11(17)18/h1-4,6,10,14-16,21H,5H2,(H,17,18)(H,19,20)/b2-1+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/CC(C(C(=O)O)O)(C(=O)O)O)O)O
- Cas Id
- 72880-50-3
- Ob Score
- 11.3320
- Mol Logp
- -0.2377
- Num H Donors
- 6
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.3930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monocaffeyltartaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Monocaffeyltartaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Monocaffeyltartaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monocaffeyltartaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
monocaffeyltartaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
monocaffeyltartaricacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
monocaffeyltartaricacid
Cross References
Trusted external identifiers retained for this final record.
Cas
72880-50-3
Herb
HBIN035671
Tcmid
1491231701
Tcmsp
MOL008556
Sym Map
SMIT09825
Pub Chem
129716404
Tcmbank
TCMBANKIN004982
Etcm Ingredient
Monocaffeyltartaric acid
Itcmdb Generated
ITX-INGREDIENT-BA001F521E25
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H14O8/c14-8-4-3-7(6-9(8)15)2-1-5-13(21,12(19)20)10(16)11(17)18/h1-4,6,10,14-16,21H,5H2,(H,17,18)(H,19,20)/b2-1+
Mol Wt
298.247
Cas Id
72880-50-3
Smiles
C1=CC(=C(C=C1C=CCC(C(C(=O)O)O)(C(=O)O)O)O)O
Mol Log P
-0.2377000000000003
Version
v1,v2
In Ch Ikey
DLBZXSBRTZLLKR-OWOJBTEDSA-N
Ob Score
11.33211.3323505411.332351
Suppress
0
Num Hdonors
6
Drug Likeness
0.393
Num Hacceptors
6
Isomeric Smiles
C1=CC(=C(C=C1/C=C/CC(C(C(=O)O)O)(C(=O)O)O)O)O
Molecule Weight
312.25
Canonical Smiles
C1=CC(=C(C=C1C=CCC(C(C(=O)O)O)(C(=O)O)O)O)O
Molecular Weight
312.050
Molecular Weight
312.23
Molecular Formula
C13H12O9
Molecular Formula
C13H12O9
Molecular Formula
C13H14O8
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.006
Quantitative Estimate Of Drug Likeness（Qed）
0.146