ITCMDBv1
IngredientID 36164

Upl

C19H40

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Target: 3Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
36164
Core Entity Id
43386
Source Entity Count
1
Preferred Name
Upl
Name En
Pubchem Id
12401
Smiles Canonical
CCCCCCCCCCCCCCCCCCC
Molecular Formula
C19H40
Molecular Weight
268.5290
Inchikey
LQERIDTXQFOHKA-UHFFFAOYSA-N
Inchi
InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Isomeric Smiles
CCCCCCCCCCCCCCCCCCC
Cas Id
629-92-5
Ob Score
8.5200
Mol Logp
7.6579
Num H Donors
0
Num H Acceptors
0
Num Rotatable Bonds
16
Drug Likeness
0.2520
Polar Surface Area
0.0000
Molecular Volume
231.0000
Alogp
9.0000

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Upl
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Upl
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Upl
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
629-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-116-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-116-8
Role
alias
Source
HERB_v2
Preferred
No
Name
ISTD
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISTD
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009012
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009012
Role
alias
Source
HERB_v2
Preferred
No
Name
NMY21D3Y5T
Role
alias
Source
itcmdb_public
Preferred
No
Name
NMY21D3Y5T
Role
alias
Source
HERB_v2
Preferred
No
Name
NONADECANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
NONADECANE
Role
alias
Source
HERB_v2
Preferred
No
Name
NONADECANE, N-
Role
alias
Source
HERB_v2
Preferred
No
Name
NONADECANE, N-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonadekan
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonadekan
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NMY21D3Y5T
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-NMY21D3Y5T
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonadecane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonadecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonadecane
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白前
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cynanchum stauntonii
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

629-92-5EINECS 211-116-8ISTDMFCD00009012NMY21D3Y5TNONADECANENONADECANE, N-NonadekanUNII-NMY21D3Y5Tn-Nonadecane白前Cynanchum stauntonii9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal1.温化寒痰药(8-8)cold-phlegm resolving and warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
629-92-5
Herb
HBIN047558HBIN037234
Npass
NPC127122
Tcmid
1566223919
Tcmsp
MOL001619
Sym Map
SMIT01536SMIT04004SMIT18466
Tcm Id
2268
Pub Chem
12401
Tcmbank
TCMBANKIN016754TCMBANKIN061100
Itcmdb Generated
ITX-INGREDIENT-D0CF5C6E14DD

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
Alog P
9
In Ch I
InChI=1S/C19H40/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3
Mol Wt
268.5289999999999
Cas Id
629-92-5
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])C([H])([H])[H]
37 Flag
37
C Count
19
Mol Log P
7.657900000000008
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
LQERIDTXQFOHKA-UHFFFAOYSA-N
Ob Score
8.528.520498415
Suppress
0
Tcm Name
白前
Tcm Name2
Cynanchum stauntonii
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/白前/Cynanchum stauntonii/structure/Nonadecane.mol2
Num Hdonors
0
Tcm Name En
Cynanchum stauntonii
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)
Num H Donors
0
Drug Likeness
0.252
Num Hacceptors
0
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCC
Molecule Weight
268.59
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCC
Herb Alias Names
NONADECANEn-Nonadecane629-92-5NonadekanUNII-NMY21D3Y5TNMY21D3Y5TISTDNONADECANE, N-EINECS 211-116-8MFCD00009012
Molecular Volume
231
Molecular Weight
269
Molecular Formula
C19H40
Molecular Formula
C19H40
Num Rotatable Bonds
16
Num Rotatable Bonds
16
Molecular Polar Surface Area
0