Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28202
- Core Entity Id
- 34533
- Source Entity Count
- 1
- Preferred Name
- Octadeca-8,10,12-triynoicacid
- Name En
- Pubchem Id
- 10468473
- Smiles Canonical
- CCCCCC#CC#CC#CCCCCCCC(=O)O
- Molecular Formula
- C18H24O2
- Molecular Weight
- 272.3880
- Inchikey
- ZRDMQHHJJMWDNV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20)
- Isomeric Smiles
- CCCCCC#CC#CC#CCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.0021
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.5090
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Octadeca-8,10,12-triynoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Octadeca-8,10,12-triynoicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Octadeca-8,10,12-triynoicacid
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
203399-13-7
Role
alias
Source
HERB_v2
Preferred
No
Name
203399-13-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10,12-Octadecatriynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,10,12-Octadecatriynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10,12-Octadecatriynoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
8,10,12-Octadecatriynoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL464527
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL464527
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20391280
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID20391280
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10440458
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10440458
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01031106
Role
alias
Source
HERB_v2
Preferred
No
Name
LMFA01031106
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadeca-8,10,12-triynoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Octadeca-8,10,12-triynoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadeca-8,10,12-triynoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Octadeca-8,10,12-triynoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6575731
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6575731
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Octadeca-8,10,12-triynoic acid黑子立国际蔘HEI ZI LI GUO JI SHENGBlack-purple Scurrula*203399-13-78,10,12-Octadecatriynoate8,10,12-Octadecatriynoic acidCHEMBL464527DTXCID20391280DTXSID10440458LMFA01031106Octadeca-8,10,12-triynoateSCHEMBL6575731
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037730
Npass
NPC255837
Tcmid
15945
Pub Chem
10468473
Tcmbank
TCMBANKIN013355TCMBANKIN019853
Itcmdb Generated
ITX-INGREDIENT-0E1521F032EC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-5,12-17H2,1H3,(H,19,20)
Mol Wt
272.3879999999999
Smiles
CCCCCC#CC#CC#CCCCCCCC(=O)O
Mol Log P
4.002100000000002
In Ch Ikey
ZRDMQHHJJMWDNV-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/15955.mol2
Reference
4329
Num Hdonors
1
Tcm Name En
Black-purple Scurrula*
Drug Likeness
0.509
Num Hacceptors
1
Isomeric Smiles
CCCCCC#CC#CC#CCCCCCCC(=O)O
Canonical Smiles
CCCCCC#CC#CC#CCCCCCCC(=O)O
Herb Alias Names
8,10,12-Octadecatriynoic acidOctadeca-8,10,12-triynoic AcidDTXSID10440458203399-13-78,10,12-OctadecatriynoateOctadeca-8,10,12-triynoateCHEMBL464527SCHEMBL6575731DTXCID20391280LMFA01031106
Molecular Weight
272.4 g/mol
Molecular Formula
C18H24O2
Molecular Formula
C18H24O2
Num Rotatable Bonds
9