Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 2Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1212
- Core Entity Id
- 4541
- Source Entity Count
- 1
- Preferred Name
- Beta-cyclocitral
- Name En
- Pubchem Id
- 9895
- Smiles Canonical
- CC1=C(C(CCC1)(C)C)C=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- MOQGCGNUWBPGTQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
- Isomeric Smiles
- CC1=C(C(CCC1)(C)C)C=O
- Cas Id
- 52844-21-0
- Ob Score
- 40.3636
- Mol Logp
- 2.7119
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,6,6-Trimethyl-1-Cyclohexen-1-Carboxaldehyde
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,6,6-Trimethyl-1-Cyclohexen-1-Carboxaldehyde
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,6,6-trimethyl-1-cyclohexen-1-carboxaldehyde
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,6,6-trimethyl-1-cyclohexen-1-carboxaldehyde
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Beta-Cyclocitral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-cyclocitral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-cyclocitral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-Cyclocitral
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Cyclocitral
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-Trimethylcyclohexene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,6-Trimethylcyclohexene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
432-25-7
Role
alias
Source
HERB_v2
Preferred
No
Name
432-25-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CYCLOCITRAL
Role
alias
Source
HERB_v2
Preferred
No
Name
CYCLOCITRAL
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha(beta)-Cyclocitral
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha(beta)-Cyclocitral
Role
alias
Source
itcmdb_public
Preferred
No
Name
b-cyclocitral
Role
alias
Source
HERB_v2
Preferred
No
Name
b-cyclocitral
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Cyclocitral
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,6,6-Trimethyl-1-Cyclohexen-1-Carboxaldehyde.beta.-Cyclocitral1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDE2,6,6-Trimethylcyclohexene-1-carbaldehyde2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde432-25-7CYCLOCITRALalpha(beta)-Cyclocitralb-cyclocitral
Cross References
Trusted external identifiers retained for this final record.
Cas
52844-21-0
Herb
HBIN004844HBIN004846HBIN018038
Npass
NPC250539NPC901
Tcmid
24417365524042840429
Tcmsp
MOL000722
Sym Map
SMIT03261SMIT18609SMIT20540
Tcm Id
6302
Pub Chem
9895
Tcmbank
TCMBANKIN059717
Itcmdb Generated
ITX-INGREDIENT-8986DC7B86DB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-8-5-4-6-10(2,3)9(8)7-11/h7H,4-6H2,1-3H3
Mol Wt
152.237
Smiles
CC1=C(C(CCC1)(C)C)C=O
Mol Log P
2.711900000000001
Version
v1,v2v2
In Ch Ikey
MOQGCGNUWBPGTQ-UHFFFAOYSA-N
Ob Score
40.3636098840.3636140.364
Suppress
01
Num Hdonors
0
Drug Likeness
0.528
Num Hacceptors
1
Isomeric Smiles
CC1=C(C(CCC1)(C)C)C=O
Molecule Weight
152.26
Canonical Smiles
CC1=C(C(CCC1)(C)C)C=O
Herb Alias Names
beta-Cyclocitral432-25-7b-cyclocitral2,6,6-Trimethylcyclohexene-1-carbaldehyde2,6,6-trimethylcyclohex-1-ene-1-carbaldehyde1-Cyclohexene-1-carboxaldehyde, 2,6,6-trimethyl-.beta.-Cyclocitral2,6,6-TRIMETHYL-1-CYCLOHEXENE-1-CARBOXALDEHYDECYCLOCITRALalpha(beta)-Cyclocitral
Molecular Weight
152.23 g/mol
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Link Ingredient Id
3261.0