Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1799
- Core Entity Id
- 5187
- Source Entity Count
- 1
- Preferred Name
- (2e)-2,6-dimethyl-2,5-heptadienoicacid
- Name En
- Pubchem Id
- 15885837
- Smiles Canonical
- CC(=CCC=C(C)C(=O)O)C
- Molecular Formula
- C9H14O2
- Molecular Weight
- 154.2090
- Inchikey
- IGQGIACCENRGLM-SOFGYWHQSA-N
- Inchi
- InChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+
- Isomeric Smiles
- CC(=CC/C=C(\C)/C(=O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.3736
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2e)-2,6-dimethyl-2,5-heptadienoicacid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e)-2,6-dimethyl-2,5-heptadienoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e)-2,6-dimethyl-2,5-heptadienoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2E)-2,6-DIMETHYLHEPTA-2,5-DIENOIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-2,6-DIMETHYLHEPTA-2,5-DIENOIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-2,6-dimethyl-2,5-heptadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-2,6-dimethyl-2,5-heptadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2,6-Dimethyl-2,5-heptadienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-2,6-Dimethyl-2,5-heptadienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
261949-42-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
261949-42-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180434
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:180434
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401281227
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401281227
Role
alias
Source
itcmdb_public
Preferred
No
Name
IGQGIACCENRGLM-SOFGYWHQSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
IGQGIACCENRGLM-SOFGYWHQSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL23827831
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL23827831
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL3018426
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL3018426
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2,6-DIMETHYLHEPTA-2,5-DIENOIC ACID(2E)-2,6-dimethyl-2,5-heptadienoic acid(E)-2,6-Dimethyl-2,5-heptadienoic acid261949-42-2CHEBI:180434DTXSID401281227IGQGIACCENRGLM-SOFGYWHQSA-NSCHEMBL23827831SCHEMBL3018426
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN005542
Tcmid
6353
Pub Chem
15885837
Tcmbank
TCMBANKIN012068
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C9H14O2/c1-7(2)5-4-6-8(3)9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b8-6+
Mol Wt
154.209
Smiles
CC(=CCC=C(C)C(=O)O)C
Mol Log P
2.373600000000001
In Ch Ikey
IGQGIACCENRGLM-SOFGYWHQSA-N
Num Hdonors
1
Drug Likeness
0.5
Num Hacceptors
1
Isomeric Smiles
CC(=CC/C=C(\C)/C(=O)O)C
Canonical Smiles
CC(=CCC=C(C)C(=O)O)C
Herb Alias Names
(E)-2,6-Dimethyl-2,5-heptadienoic acid(2E)-2,6-dimethyl-2,5-heptadienoic acidSCHEMBL3018426SCHEMBL23827831CHEBI:180434IGQGIACCENRGLM-SOFGYWHQSA-NDTXSID401281227261949-42-2(2E)-2,6-DIMETHYLHEPTA-2,5-DIENOIC ACID
Molecular Weight
154.21 g/mol
Molecular Formula
C9H14O2
Molecular Formula
C9H14O2
Num Rotatable Bonds
3