Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5574
- Core Entity Id
- 9387
- Source Entity Count
- 1
- Preferred Name
- 4,4-dimethyl-1,7-heptanedioicacid
- Name En
- Pubchem Id
- 219213
- Smiles Canonical
- CC(C)(CCC(=O)O)CCC(=O)O
- Molecular Formula
- C9H16O4
- Molecular Weight
- 188.2230
- Inchikey
- YDUOHBXBLZGANF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H16O4/c1-9(2,5-3-7(10)11)6-4-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
- Isomeric Smiles
- CC(C)(CCC(=O)O)CCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7422
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4,4-Dimethyl-1,7-heptanedioic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,4-dimethyl-1,7-heptanedioicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4,4-dimethyl-1,7-heptanedioicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
产伊藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHAN YI TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cicadawingvine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
05PE073YFV
Role
alias
Source
HERB_v2
Preferred
No
Name
05PE073YFV
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-Dimethylheptanedioic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-Dimethylheptanedioic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
4,4-Dimethylpimelic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,4-Dimethylpimelic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
5325-75-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5325-75-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40201357
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40201357
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptanedioic acid, 4,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptanedioic acid, 4,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 210
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC210
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-05PE073YFV
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-05PE073YFV
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,4-Dimethyl-1,7-heptanedioic acid产伊藤CHAN YI TENGCicadawingvine05PE073YFV4,4-Dimethylheptanedioic acid4,4-Dimethylpimelic acid5325-75-7DTXSID40201357Heptanedioic acid, 4,4-dimethyl-NSC 210NSC210UNII-05PE073YFV
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009945
Tcmid
6356
Pub Chem
219213
Tcmbank
TCMBANKIN019437TCMBANKIN030126
Itcmdb Generated
ITX-INGREDIENT-91844EE18149
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H16O4/c1-9(2,5-3-7(10)11)6-4-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
Mol Wt
188.223
Smiles
CC(C)(CCC(=O)O)CCC(=O)O
Mol Log P
1.7422
In Ch Ikey
YDUOHBXBLZGANF-UHFFFAOYSA-N
Tcm Name
产伊藤
Tcm Name2
CHAN YI TENG
Mol2 Path
/TCM_database/2007_3d_all/06357.mol2
Reference
2183
Num Hdonors
2
Tcm Name En
Cicadawingvine
Drug Likeness
0.665
Num Hacceptors
2
Isomeric Smiles
CC(C)(CCC(=O)O)CCC(=O)O
Canonical Smiles
CC(C)(CCC(=O)O)CCC(=O)O
Herb Alias Names
4,4-Dimethylheptanedioic acid5325-75-7Heptanedioic acid, 4,4-dimethyl-4,4-Dimethylpimelic acid05PE073YFVNSC 210NSC-210UNII-05PE073YFVNSC210DTXSID40201357
Molecular Formula
C9H16O4
Molecular Formula
C9H16O4
Num Rotatable Bonds
6