Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28209
- Core Entity Id
- 34540
- Source Entity Count
- 1
- Preferred Name
- Octadecanal
- Name En
- Pubchem Id
- 12533
- Smiles Canonical
- CCCCCCCCCCCCCCCCCC=O
- Molecular Formula
- C18H36O
- Molecular Weight
- 268.4850
- Inchikey
- FWWQKRXKHIRPJY-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC=O
- Cas Id
- 638-66-4
- Ob Score
- 15.3777
- Mol Logp
- 6.4468
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.2320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadecanal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octadecanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Octadecanal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecanal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-octadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-octadecanal
Role
alias
Source
HERB_v2
Preferred
No
Name
638-66-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
638-66-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-346-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-346-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecanaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecanaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
PH4GZ7JT4C
Role
alias
Source
HERB_v2
Preferred
No
Name
PH4GZ7JT4C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
Stearyl aldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
Stearyl aldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octadecanal
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octadecanal
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-octadecanal638-66-4EINECS 211-346-9OctadecanaldehydeOctadecyl aldehydePH4GZ7JT4CStearaldehydeStearyl aldehyden-Octadecanal
Cross References
Trusted external identifiers retained for this final record.
Cas
638-66-4
Herb
HBIN037738HBIN044727
Npass
NPC272902
Tcmid
3259936677
Tcmsp
MOL005121
Sym Map
SMIT06923
Pub Chem
12533
Tcmbank
TCMBANKIN061098
Etcm Ingredient
Octadecanal
Itcmdb Generated
ITX-INGREDIENT-3AFEC7241166
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h18H,2-17H2,1H3
Mol Wt
268.4849999999999
Cas Id
638-66-4
Smiles
CCCCCCCCCCCCCCCCCC=O
Mol Log P
6.446800000000007
Version
v1,v2
In Ch Ikey
FWWQKRXKHIRPJY-UHFFFAOYSA-N
Ob Score
15.3776509915.378
Suppress
0
Num Hdonors
0
Drug Likeness
0.232
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCCC=O
Molecule Weight
268.54
Canonical Smiles
CCCCCCCCCCCCCCCCCC=O
Herb Alias Names
Stearaldehyde638-66-4Stearyl aldehydeOctadecyl aldehyden-OctadecanalOctadecanaldehyde1-octadecanalPH4GZ7JT4CEINECS 211-346-9
Molecular Weight
268.280
Molecular Weight
268.5 g/mol
Molecular Formula
C18H36O
Molecular Formula
C18H36O
Molecular Formula
C18H36O
Num Rotatable Bonds
16
Fda Maximum Daily Dose (Fdamdd)
0.033
Quantitative Estimate Of Drug Likeness（Qed）
0.232