Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28203
- Core Entity Id
- 34534
- Source Entity Count
- 1
- Preferred Name
- Octadeca-8,10-diynoicacid
- Name En
- Pubchem Id
- 5312666
- Smiles Canonical
- CCCCCCCC#CC#CCCCCCCC(=O)O
- Molecular Formula
- C18H28O2
- Molecular Weight
- 276.4200
- Inchikey
- JRBUVHZXBJFVBZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3,(H,19,20)
- Isomeric Smiles
- CCCCCCCC#CC#CCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.7789
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadeca-8,10-diynoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octadeca-8,10-diynoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadeca-8,10-diynoicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黑子立国际蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI ZI LI GUO JI SHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black-purple Scurrula*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8,10-Octadecadiynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10-Octadecadiynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Octadecadiynoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10-Octadecadiynoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165484
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:165484
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMFA01030536
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01030536
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5052818
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5052818
Role
alias
Source
HERB_v2
Preferred
No
Name
octadeca-8,10-diynoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octadeca-8,10-diynoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Octadeca-8,10-diynoic acid黑子立国际蔘HEI ZI LI GUO JI SHENGBlack-purple Scurrula*8,10-Octadecadiynoate8,10-Octadecadiynoic acidCHEBI:165484LMFA01030536SCHEMBL5052818
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037731
Npass
NPC102281
Tcmid
15937
Pub Chem
5312666
Tcmbank
TCMBANKIN000667TCMBANKIN021827
Itcmdb Generated
ITX-INGREDIENT-2FD3A4F2C3E2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-7,12-17H2,1H3,(H,19,20)
Mol Wt
276.4199999999999
Smiles
CCCCCCCC#CC#CCCCCCCC(=O)O
Mol Log P
4.778900000000004
In Ch Ikey
JRBUVHZXBJFVBZ-UHFFFAOYSA-N
Tcm Name
黑子立国际蔘
Tcm Name2
HEI ZI LI GUO JI SHENG
Mol2 Path
/TCM_database/2007_3d_all/15947.mol2
Reference
4329
Num Hdonors
1
Tcm Name En
Black-purple Scurrula*
Drug Likeness
0.435
Num Hacceptors
1
Isomeric Smiles
CCCCCCCC#CC#CCCCCCCC(=O)O
Canonical Smiles
CCCCCCCC#CC#CCCCCCCC(=O)O
Herb Alias Names
8,10-Octadecadiynoic acidoctadeca-8,10-diynoic acidLMFA010305368,10-OctadecadiynoateSCHEMBL5052818CHEBI:165484
Molecular Weight
276.4 g/mol
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Num Rotatable Bonds
11