Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 659
- Core Entity Id
- 3926
- Source Entity Count
- 1
- Preferred Name
- 2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclo-hexadien-1-one
- Name En
- Pubchem Id
- 15715950
- Smiles Canonical
- CC1=C(C(C=C(C1=O)O)(C)C)C=O
- Molecular Formula
- C10H12O3
- Molecular Weight
- 180.2030
- Inchikey
- COUDKMJLVVETJL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3
- Isomeric Smiles
- CC1=C(C(C=C(C1=O)O)(C)C)C=O
- Cas Id
- Ob Score
- Mol Logp
- 1.5526
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,4,4-Trimethyl-3-Formyl-6-Hydroxy-2,5-Cyclo-Hexadien-1-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclo-hexadien-1-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclo-hexadien-1-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,4,4-trimethyl-3-formyl-6-hydroxy-2,5-cyclo-hexadien-1-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Cyclohexadiene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Cyclohexadiene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
2, 4, 4-trimethyl-3-formyl-6-hydroxy-2, 5-cyclohexadien-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
35692-95-6
Role
alias
Source
HERB_v2
Preferred
No
Name
35692-95-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:169848
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:169848
Role
alias
Source
itcmdb_public
Preferred
No
Name
COUDKMJLVVETJL-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
COUDKMJLVVETJL-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701163088
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701163088
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one1,4-Cyclohexadiene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-2, 4, 4-trimethyl-3-formyl-6-hydroxy-2, 5-cyclohexadien-1-one35692-95-64-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxaldehyde4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehydeCHEBI:169848COUDKMJLVVETJL-UHFFFAOYSA-NDTXSID701163088
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN004218
Npass
NPC128899
Tcmid
2194241110
Sym Map
SMIT20510
Pub Chem
15715950
Tcmbank
TCMBANKIN014194
Etcm Ingredient
2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-one
Itcmdb Generated
ITX-INGREDIENT-320456B97DAFITX-INGREDIENT-CEF4CF5D1BB0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)4-8(12)9(6)13/h4-5,12H,1-3H3
Mol Wt
180.203
Smiles
CC1=C(C(C=C(C1=O)O)(C)C)C=O
Mol Log P
1.5526
Version
v2
In Ch Ikey
COUDKMJLVVETJL-UHFFFAOYSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.623
Num Hacceptors
3
Isomeric Smiles
CC1=C(C(C=C(C1=O)O)(C)C)C=O
Canonical Smiles
CC1=C(C(C=C(C1=O)O)(C)C)C=O
Herb Alias Names
4-Hydroxy-2,6,6-trimethyl-3-oxo-1,4-cyclohexadiene-1-carboxaldehyde35692-95-64-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carbaldehyde2,4,4-Trimethyl-3-formyl-6-hydroxy-2,5-cyclohexadien-1-oneCHEBI:169848COUDKMJLVVETJL-UHFFFAOYSA-NDTXSID7011630884-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dienecarbaldehyde1,4-Cyclohexadiene-1-carboxaldehyde, 4-hydroxy-2,6,6-trimethyl-3-oxo-4-Hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-diene-1-carboxaldehyde
Molecular Weight
192.080
Molecular Weight
180.2 g/mol
Molecular Formula
C11H12O3
Molecular Formula
C10H12O3
Molecular Formula
C10H12O3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.145
Quantitative Estimate Of Drug Likeness（Qed）
0.488