Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2361
- Core Entity Id
- 5812
- Source Entity Count
- 1
- Preferred Name
- 2-octadecanone
- Name En
- Pubchem Id
- 81844
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(=O)C
- Molecular Formula
- C18H36O
- Molecular Weight
- 268.4850
- Inchikey
- PJLJQAWUAPNCJC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(=O)C
- Cas Id
- 7373-13-9
- Ob Score
- 5.4398
- Mol Logp
- 6.4468
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.3120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Octadecanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Octadecanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Octadecanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Octadecanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-octadecanone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-octadecanone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7373-13-9
Role
alias
Source
HERB_v2
Preferred
No
Name
7373-13-9
Role
alias
Source
TCMBank
Preferred
No
Name
7373-13-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
74733_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3273576
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3273576
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30224055
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30224055
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecyl methyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecyl methyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadecyl methyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl n-hexadecyl ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl n-hexadecyl ketone
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl n-hexadecyl ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 101084
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC101084
Role
alias
Source
TCMBank
Preferred
No
Name
NSC101084
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL29092
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL29092
Role
alias
Source
itcmdb_public
Preferred
No
Name
octadecan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
octadecan-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
octadecan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7373-13-974733_FLUKACHEMBL3273576DTXSID30224055Hexadecyl methyl ketoneMethyl n-hexadecyl ketoneNSC 101084NSC101084SCHEMBL29092octadecan-2-one
Cross References
Trusted external identifiers retained for this final record.
Cas
7373-13-9
Herb
HBIN006217
Npass
NPC76608
Tcmsp
MOL008731
Sym Map
SMIT09966
Pub Chem
81844
Tcmbank
TCMBANKIN012539
Etcm Ingredient
2-Octadecanone
Itcmdb Generated
ITX-INGREDIENT-B7D5D49E97A6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19/h3-17H2,1-2H3
Mol Wt
268.4849999999999
Cas Id
7373-13-9
Smiles
CCCCCCCCCCCCCCCCC(=O)C
Mol Log P
6.446800000000007
Version
v1,v2
In Ch Ikey
PJLJQAWUAPNCJC-UHFFFAOYSA-N
Ob Score
5.4398385.439838425.44
Suppress
0
Num Hdonors
0
Drug Likeness
0.312
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCCCC(=O)C
Molecule Weight
268.54
Canonical Smiles
CCCCCCCCCCCCCCCCC(=O)C
Herb Alias Names
octadecan-2-one7373-13-9Methyl n-hexadecyl ketoneDTXSID30224055NSC 101084Hexadecyl methyl ketoneNSC101084SCHEMBL29092CHEMBL3273576
Molecular Weight
268.280
Molecular Weight
268.48
Molecular Formula
C18H36O
Molecular Formula
C18H36O
Molecular Formula
C18H36O
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.028
Quantitative Estimate Of Drug Likeness（Qed）
0.312