Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22531
- Core Entity Id
- 28229
- Source Entity Count
- 1
- Preferred Name
- Isocyclocitral
- Name En
- Pubchem Id
- 106735
- Smiles Canonical
- CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- DEMWVPUIZCCHPT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11/h4,6,8-10H,5H2,1-3H3
- Isomeric Smiles
- CC1C=C(CC(C1C)C=O)C
- Cas Id
- 1335-66-6
- Ob Score
- 39.4180
- Mol Logp
- 2.4237
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocyclocitral
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ISOCYCLOCITRAL
Role
preferred
Source
TCMBank
Preferred
Yes
Name
ISOCYCLOCITRAL
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocyclocitral
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocyclocitral
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocyclocitral
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,5,6-Trimethyl-3-cyclohexene-1-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6-Trimethyl-3-cyclohexene-1-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6-Trimethylcyclohex-3-ene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6-Trimethylcyclohex-3-ene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,6-trimethyl-3-cyclohexene-1-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,6-trimethyl-3-cyclohexene-1-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-carboxaldehyde, 3,5,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Cyclohexene-1-carboxaldehyde, 3,5,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
38HRF2I56T
Role
alias
Source
itcmdb_public
Preferred
No
Name
38HRF2I56T
Role
alias
Source
HERB_v2
Preferred
No
Name
67634-07-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
67634-07-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80274040
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80274040
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 266-810-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 266-810-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylcyclohexenecarbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylcyclohexenecarbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-38HRF2I56T
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-38HRF2I56T
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,5,6-Trimethyl-3-cyclohexene-1-carboxaldehyde3,5,6-Trimethylcyclohex-3-ene-1-carbaldehyde3,5,6-trimethyl-3-cyclohexene-1-carbaldehyde3-Cyclohexene-1-carboxaldehyde, 3,5,6-trimethyl-38HRF2I56T67634-07-5DTXSID80274040EINECS 266-810-3TrimethylcyclohexenecarbaldehydeUNII-38HRF2I56T
Cross References
Trusted external identifiers retained for this final record.
Cas
1335-66-6
Herb
HBIN030640
Tcmsp
MOL013108
Sym Map
SMIT13805
Pub Chem
10673516204527
Tcmbank
TCMBANKIN021706
Etcm Ingredient
ISOCYCLOCITRAL
Itcmdb Generated
ITX-INGREDIENT-31F98D90373B
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11/h4,6,8-10H,5H2,1-3H3
Mol Wt
152.237
Cas Id
1335-66-6
Smiles
CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C
Mol Log P
2.4237
Version
v1,v2
In Ch Ikey
DEMWVPUIZCCHPT-UHFFFAOYSA-N
Ob Score
39.41839.41849139.41849147
Suppress
0
Num Hdonors
0
Drug Likeness
0.416
Num Hacceptors
1
Isomeric Smiles
CC1C=C(CC(C1C)C=O)C
Molecule Weight
152.26
Canonical Smiles
CC1C=C(CC(C1C)C=O)C
Herb Alias Names
3,5,6-Trimethylcyclohex-3-ene-1-carbaldehyde67634-07-53,5,6-Trimethyl-3-cyclohexene-1-carboxaldehydeTrimethylcyclohexenecarbaldehydeUNII-38HRF2I56T38HRF2I56T3-Cyclohexene-1-carboxaldehyde, 3,5,6-trimethyl-EINECS 266-810-33,5,6-trimethyl-3-cyclohexene-1-carbaldehydeDTXSID80274040
Molecular Weight
152.120
Molecular Weight
304.5 g/mol
Molecular Formula
C10H16O
Molecular Formula
C20H32O2
Molecular Formula
C10H16O
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.020
Quantitative Estimate Of Drug Likeness（Qed）
0.416