Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 3Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14118
- Core Entity Id
- 18861
- Source Entity Count
- 1
- Preferred Name
- Cetyl acetate
- Name En
- Pubchem Id
- 12393
- Smiles Canonical
- CCCCCCCCCCCCCCCCOC(=O)C
- Molecular Formula
- C18H36O2
- Molecular Weight
- 284.4840
- Inchikey
- LSTDYDRCKUBPDI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCOC(=O)C
- Cas Id
- 629-70-9
- Ob Score
- 17.4088
- Mol Logp
- 6.0308
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cetyl Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Cetyl Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cetyl acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cetyl acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cetyl acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cetyl acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Acetoxyhexadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Acetoxyhexadecane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Acetoxyhexadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexadecanol, acetate
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexadecanol, acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexadecanol, acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-02-00-00171 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
629-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
629-70-9
Role
alias
Source
TCMBank
Preferred
No
Name
629-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-01025
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, hexadecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid, hexadecyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, hexadecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1782695
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 211-103-7
Role
alias
Source
TCMBank
Preferred
No
Name
ENT 1025
Role
alias
Source
itcmdb_public
Preferred
No
Name
ENT 1025
Role
alias
Source
HERB_v2
Preferred
No
Name
ENT 1025
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadecanol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecanol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecyl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadecyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC8492
Role
alias
Source
TCMBank
Preferred
No
Name
P0260_SIGMA
Role
alias
Source
TCMBank
Preferred
No
Name
Palmityl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmityl acetate
Role
alias
Source
TCMBank
Preferred
No
Name
Palmityl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid cetyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
hexadecyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexadecyl ethanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexadecyl ethanoate
Role
alias
Source
TCMBank
Preferred
No
Name
n-Hexadecyl ethanoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Acetoxyhexadecane1-Hexadecanol, acetate4-02-00-00171 (Beilstein Handbook Reference)629-70-9AI3-01025Acetic acid, hexadecyl esterBRN 1782695EINECS 211-103-7ENT 1025Hexadecanol acetateHexadecyl acetateNSC8492P0260_SIGMAPalmityl acetateacetic acid cetyl esterhexadecyl ethanoaten-Hexadecyl ethanoate
Cross References
Trusted external identifiers retained for this final record.
Cas
629-70-9
Herb
HBIN020170
Tcmsp
MOL010081
Sym Map
SMIT11152
Pub Chem
12393
Tcmbank
TCMBANKIN011907
Etcm Ingredient
Cetyl acetate
Itcmdb Generated
ITX-INGREDIENT-D24992E3E5CC
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h3-17H2,1-2H3
Mol Wt
284.4839999999999
Cas Id
629-70-9
Smiles
CCCCCCCCCCCCCCCCOC(=O)C
Mol Log P
6.030800000000006
Version
v1,v2
In Ch Ikey
LSTDYDRCKUBPDI-UHFFFAOYSA-N
Ob Score
17.4088466617.40884717.409
Suppress
0
Num Hdonors
0
Drug Likeness
0.271
Num Hacceptors
2
Isomeric Smiles
CCCCCCCCCCCCCCCCOC(=O)C
Molecule Weight
284.54
Canonical Smiles
CCCCCCCCCCCCCCCCOC(=O)C
Herb Alias Names
Palmityl acetateHexadecyl acetate629-70-91-Hexadecanol, acetate1-Acetoxyhexadecanen-Hexadecyl ethanoateAcetic acid, hexadecyl esterHexadecanol acetateENT 1025
Molecular Weight
284.270
Molecular Weight
284.48
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Molecular Formula
C18H36O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.009
Quantitative Estimate Of Drug Likeness（Qed）
0.271