Relationship Network
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Herb: 6Ingredient: 1Target: 6Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28793
- Core Entity Id
- 35190
- Source Entity Count
- 1
- Preferred Name
- Tetradecyl oxirane
- Name En
- Pubchem Id
- 10900762
- Smiles Canonical
- CCCCCCCCCCCCCCC1CO1
- Molecular Formula
- C16H32O
- Molecular Weight
- 240.4310
- Inchikey
- DSZTYVZOIUIIGA-INIZCTEOSA-N
- Inchi
- InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3
- Isomeric Smiles
- CCCCCCCCCCCCCCC1CO1
- Cas Id
- 7320-37-8
- Ob Score
- 13.4909
- Mol Logp
- 5.4764
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-Myristyloxirane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tetradecyl Oxirane
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-Myristyloxirane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-myristyloxirane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2s)-2-myristyloxirane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2s)-2-myristyloxirane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Oxirane,tetradecyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oxirane,tetradecyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tetradecyl Oxirane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tetradecyl oxirane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tetradecyl oxirane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tetradecyl oxirane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
tetradecyl-oxirane
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2S)-2-tetradecyloxirane
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Tetradecyloxirane
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-Tetradecyloxirane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-EPOXYHEXADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-EPOXYHEXADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Hexadecane oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Hexadecane oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Hexadecene epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Hexadecene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tetradecyloxirane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Tetradecyloxirane
Role
alias
Source
HERB_v2
Preferred
No
Name
7320-37-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7320-37-8
Role
alias
Source
HERB_v2
Preferred
No
Name
82722-22-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
82722-22-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 1,2-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecane, 1,2-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecene epoxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexadecene epoxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecylene oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexadecylene oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
Oxirane, tetradecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oxirane, tetradecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12977809
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12977809
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecyloxirane
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetradecyloxirane
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-MyristyloxiraneOxirane,tetradecyl-tetradecyl-oxirane(2S)-2-tetradecyloxirane(S)-2-Tetradecyloxirane1,2-EPOXYHEXADECANE1,2-Hexadecane oxide1,2-Hexadecene epoxide2-Tetradecyloxirane7320-37-882722-22-3Hexadecane, 1,2-epoxy-Hexadecene epoxideHexadecylene oxideOxirane, tetradecyl-SCHEMBL12977809Tetradecyloxirane
Cross References
Trusted external identifiers retained for this final record.
Cas
7320-37-8
Herb
HBIN006604HBIN038444HBIN046047
Npass
NPC139569
Tcmid
40569
Tcmsp
MOL003449MOL008740
Sym Map
SMIT05513SMIT09972
Pub Chem
1090076223741
Tcmbank
TCMBANKIN016546TCMBANKIN061057
Etcm Ingredient
tetradecyl-oxirane
Itcmdb Generated
ITX-INGREDIENT-DB3B74180602
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-15-17-16/h16H,2-15H2,1H3/t16-/m0/s1
Mol Wt
240.4309999999999
Cas Id
7320-37-8
Smiles
CCCCCCCCCCCCCCC1CO1
Mol Log P
5.476400000000005
Version
v1,v2
In Ch Ikey
DSZTYVZOIUIIGA-INIZCTEOSA-NDSZTYVZOIUIIGA-UHFFFAOYSA-N
Ob Score
13.49087113.4908713213.491
Suppress
0
Num Hdonors
0
Drug Likeness
0.307
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCCCC1CO1CCCCCCCCCCCCCC[C@H]1CO1
Molecule Weight
240.48
Canonical Smiles
CCCCCCCCCCCCCCC1CO1
Herb Alias Names
(S)-2-TetradecyloxiraneSCHEMBL1297780982722-22-3
Molecular Weight
240.250
Molecular Weight
240.42240.42 g/mol
Molecular Formula
C16H32O
Molecular Formula
C16H32O
Molecular Formula
C16H32O
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.307