Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28215
- Core Entity Id
- 34547
- Source Entity Count
- 1
- Preferred Name
- 2-methyloctadecane
- Name En
- Pubchem Id
- 15264
- Smiles Canonical
- CCCCCCCCCCCCCCCCC(C)C
- Molecular Formula
- C19H40
- Molecular Weight
- 268.5290
- Inchikey
- KVQVGSDBGJXNGV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCC(C)C
- Cas Id
- 1560-88-9
- Ob Score
- 10.4249
- Mol Logp
- 7.5138
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-METHYLOCTADECANE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-METHYLOCTADECANE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methyloctadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methyloctadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyloctadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecane,2-methyl-
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecane,2-methyl-
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1560-88-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
1560-88-9
Role
alias
Source
HERB_v2
Preferred
No
Name
2-METHYLOCTADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-METHYLOCTADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-35195
Role
alias
Source
HERB_v2
Preferred
No
Name
AI3-35195
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-043303
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-043303
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID8088515
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8088515
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50166024
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50166024
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000350
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA11000350
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00010694
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00010694
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecane, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecane, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Octadecane,2-methyl-1560-88-9AI3-35195DB-043303DTXCID8088515DTXSID50166024LMFA11000350NS00010694Octadecane, 2-methyl-
Cross References
Trusted external identifiers retained for this final record.
Cas
1560-88-934464-40-9
Herb
HBIN006078HBIN037745
Npass
NPC142924NPC244149
Tcmid
14623246483987840526
Tcmsp
MOL004771MOL013002
Sym Map
SMIT06627SMIT13709SMIT16687
Tcm Id
85558584
Pub Chem
15264
Tcmbank
TCMBANKIN061087
Etcm Ingredient
2-METHYLOCTADECANE
Itcmdb Generated
ITX-INGREDIENT-9D8FB1C701BA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H40/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)3/h19H,4-18H2,1-3H3
Mol Wt
268.5289999999999
Cas Id
1560-88-934464-40-9
Smiles
CCCCCCCCCCCCCCCCC(C)C
Mol Log P
7.513800000000008
Version
v1,v2
In Ch Ikey
KVQVGSDBGJXNGV-UHFFFAOYSA-N
Ob Score
10.42485410.4248544510.42485445;29.85382619
Suppress
0
Num Hdonors
0
Drug Likeness
0.269
Num Hacceptors
0
Isomeric Smiles
CCCCCCCCCCCCCCCCC(C)C
Molecule Weight
268.59
Canonical Smiles
CCCCCCCCCCCCCCCCC(C)C
Herb Alias Names
Octadecane, 2-methyl-1560-88-9AI3-35195DTXSID50166024Octadecane, 2methylDTXCID8088515LMFA11000350DB-043303NS00010694
Molecular Weight
268.310
Molecular Weight
268.52 g/mol
Molecular Formula
C19H40
Molecular Formula
C19H40
Molecular Formula
C19H40
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.034
Quantitative Estimate Of Drug Likeness（Qed）
0.269