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
- 36048
- Core Entity Id
- 43258
- Source Entity Count
- 1
- Preferred Name
- Twt
- Name En
- Pubchem Id
- 12405
- Smiles Canonical
- CCCCCCCCCCCCCCCCCCCCCC
- Molecular Formula
- C22H46
- Molecular Weight
- 310.6100
- Inchikey
- HOWGUJZVBDQJKV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCCCCCCCCCCCC
- Cas Id
- 629-97-0
- Ob Score
- 8.3657
- Mol Logp
- 8.8282
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.2090
- Polar Surface Area
- 0.0000
- Molecular Volume
- 265.0000
- Alogp
- 10.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Twt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Twt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Twt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
629-97-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
629-97-0
Role
alias
Source
HERB_v2
Preferred
No
Name
DOCOSANE
Role
alias
Source
itcmdb_public
Preferred
No
Name
DOCOSANE
Role
alias
Source
HERB_v2
Preferred
No
Name
Dokosan
Role
alias
Source
HERB_v2
Preferred
No
Name
Dokosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-121-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-121-5
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00009348
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00009348
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 77139
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 77139
Role
alias
Source
HERB_v2
Preferred
No
Name
OW99Q363KO
Role
alias
Source
itcmdb_public
Preferred
No
Name
OW99Q363KO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OW99Q363KO
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-OW99Q363KO
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Docosane
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Docosane
Role
alias
Source
itcmdb_public
Preferred
No
Name
Docosane
Role
preferred
Source
ETCM_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
Name
n-docosane;TWT;docosane
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
629-97-0DOCOSANEDokosanEINECS 211-121-5MFCD00009348NSC 77139OW99Q363KOUNII-OW99Q363KOn-Docosane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 medicinaln-docosane;TWT;docosane
Cross References
Trusted external identifiers retained for this final record.
Cas
629-97-0
Herb
HBIN047414HBIN024354HBIN036502
Npass
NPC308749
Tcmid
347826533
Tcmsp
MOL001399
Sym Map
SMIT01385SMIT03832
Tcm Id
475024617
Pub Chem
12405
Tcmbank
TCMBANKIN057815TCMBANKIN061116
Etcm Ingredient
Docosane
Itcmdb Generated
ITX-INGREDIENT-03DE0A288517ITX-INGREDIENT-EC90257A7AD3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
10
In Ch I
InChI=1S/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
Mol Wt
310.61
Cas Id
629-97-0
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])C([H])([H])C([H])([H])C([H])([H])[H]
37 Flag
37
C Count
22
Mol Log P
8.828200000000002
N Count
0
O Count
0
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HOWGUJZVBDQJKV-UHFFFAOYSA-N
Ob Score
8.3656944838.366
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/Docosane.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
0.209
Num Hacceptors
0
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cold-phlegm resolving and warming medicinal
Isomeric Smiles
CCCCCCCCCCCCCCCCCCCCCC
Molecule Weight
310.68
Num H Acceptors
0
Canonical Smiles
CCCCCCCCCCCCCCCCCCCCCC
Herb Alias Names
DOCOSANEn-Docosane629-97-0DokosanUNII-OW99Q363KOOW99Q363KOEINECS 211-121-5MFCD00009348NSC 77139NSC-77139
Molecular Weight
310.360
Molecular Volume
265
Molecular Weight
311
Molecule Formula
C22H46
Molecular Formula
C22H46
Molecular Formula
C22H46
Molecular Formula
C22H46
Num Rotatable Bonds
19
Num Rotatable Bonds
19
Molecular Polar Surface Area
0
Fda Maximum Daily Dose (Fdamdd)
0.037
Quantitative Estimate Of Drug Likeness（Qed）
0.209