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
- 28210
- Core Entity Id
- 34541
- Source Entity Count
- 1
- Preferred Name
- Oktadekan
- Name En
- Pubchem Id
- 11635
- Smiles Canonical
- C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([ H])[H]
- Molecular Formula
- C18H38
- Molecular Weight
- 254.5020
- Inchikey
- RZJRJXONCZWCBN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCC
- Cas Id
- 693-45-3
- Ob Score
- 9.8060
- Mol Logp
- 7.2678
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2700
- Polar Surface Area
- 0.0000
- Molecular Volume
- 220.0000
- Alogp
- 9.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadecane
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadecane
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Octadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oktadekan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Oktadekan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Oktadekan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
n-octadecane;Oktadekan;octadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
octadecane
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草;白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Cynanchum stauntonii
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
593-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
593-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 681
Role
alias
Source
itcmdb_public
Preferred
No
Name
CCRIS 681
Role
alias
Source
HERB_v2
Preferred
No
Name
N102P6HAIU
Role
alias
Source
HERB_v2
Preferred
No
Name
N102P6HAIU
Role
alias
Source
itcmdb_public
Preferred
No
Name
OCTADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
OCTADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecan
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadecan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadecane
Role
alias
Source
TCMBank
Preferred
No
Name
Oktadekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oktadekan
Role
alias
Source
HERB_v2
Preferred
No
Name
TS Paraffin TS 8
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS Paraffin TS 8
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N102P6HAIU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-N102P6HAIU
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Octadecane
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Octadecanen-octadecane;Oktadekan;octadecane鱼腥草;白前Cynanchum stauntoniiHouttuynia cordata;Cynanchum stauntonii1-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-one593-45-3CCRIS 681N102P6HAIUOctadecanTS Paraffin TS 8UNII-N102P6HAIUn-Octadecane
Cross References
Trusted external identifiers retained for this final record.
Cas
593-45-3693-45-3
Herb
HBIN037183HBIN037739HBIN037902
Npass
NPC291545NPC88759
Tcmid
1593823828
Tcmsp
MOL001394
Sym Map
SMIT01545SMIT01905SMIT03828
Tcm Id
2166225723461
Pub Chem
11635
Tcmbank
TCMBANKIN055635TCMBANKIN061090
Itcmdb Generated
ITX-INGREDIENT-E87DD8B04254
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
9
In Ch I
InChI=1S/C18H38/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
Mol Wt
254.5019999999999
Cas Id
693-45-3
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([
H])[H]CCCCCCCCCCCCCCCCCC
37 Flag
37
C Count
18
Mol Log P
7.267800000000007
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
RZJRJXONCZWCBN-UHFFFAOYSA-N
Ob Score
9.8069.8063869.806386361
Suppress
0
Tcm Name
鱼腥草;白前
Tcm Name2
Cynanchum stauntonii
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/octadecane.mol2
Num Hdonors
0
Tcm Name En
Houttuynia cordata;Cynanchum stauntonii
Level1 Name
2.清热药(64-64);9.化痰止咳平喘药(34-34)
Level2 Name
3.清热解毒药(30-30);1.温化寒痰药(8-8)
Num H Donors
0
Drug Likeness
0.27
Num Hacceptors
0
Level1 Name En
heat-clearing medicinal;cough-suppressing and panting-calming medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;cold-phlegm resolving and warming medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCC
Molecule Weight
254.498254.56
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCC
Herb Alias Names
n-Octadecane593-45-3OctadecanOktadekanUNII-N102P6HAIUN102P6HAIUCCRIS 6811-(4-Chlorophenyl)-1,3-dihydro-2H-indol-2-oneTS Paraffin TS 8
Molecular Volume
220
Molecular Weight
254254.49g/mol
Molecule Formula
C18H38
Molecular Formula
C18H38
Molecular Formula
C18H38
Num Rotatable Bonds
15
Num Rotatable Bonds
15
Molecular Polar Surface Area
0