Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 2Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29127
- Core Entity Id
- 35562
- Source Entity Count
- 1
- Preferred Name
- Parinaric acid
- Name En
- Pubchem Id
- 107981
- Smiles Canonical
- CCC=CC=CC=CC=CCCCCCCCC(=O)O
- Molecular Formula
- C18H28O2
- Molecular Weight
- 276.4200
- Inchikey
- IJTNSXPMYKJZPR-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/h3-10H,2,11-17H2,1H3,(H,19,20)
- Isomeric Smiles
- CCC=CC=CC=CC=CCCCCCCCC(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.4365
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.3810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Parinaric Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Parinaric acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Parinaric acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Parinaric acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
parinaric acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
18427-44-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18427-44-6
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13,15-Octadecatetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
9,11,13,15-Octadecatetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9Z,11E,13E,15Z-octadecatetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
9Z,11E,13E,15Z-octadecatetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-044524
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-044524
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317170
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501317170
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80172193
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80172193
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27114920
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27114920
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL42083
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL42083
Role
alias
Source
HERB_v2
Preferred
No
Name
octadeca-9,11,13,15-tetraenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
octadeca-9,11,13,15-tetraenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
parinaricacid
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
18427-44-69,11,13,15-Octadecatetraenoic acid9Z,11E,13E,15Z-octadecatetraenoic acidDB-044524DTXSID501317170DTXSID80172193Q27114920SCHEMBL42083octadeca-9,11,13,15-tetraenoic acidparinaricacid
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038860
Tcmid
1665524691
Sym Map
SMIT02246SMIT02579
Tcm Id
2023
Pub Chem
107981
Tcmbank
TCMBANKIN015081
Etcm Ingredient
Parinaric acid
Itcmdb Generated
ITX-INGREDIENT-A3C05491E517
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/h3-10H,2,11-17H2,1H3,(H,19,20)
Mol Wt
276.4199999999999
Smiles
CCC=CC=CC=CC=CCCCCCCCC(=O)O
Mol Log P
5.436500000000005
Version
v1,v2
In Ch Ikey
IJTNSXPMYKJZPR-UHFFFAOYSA-N
Suppress
1
Num Hdonors
1
Drug Likeness
0.381
Num Hacceptors
1
Isomeric Smiles
CCC=CC=CC=CC=CCCCCCCCC(=O)O
Canonical Smiles
CCC=CC=CC=CC=CCCCCCCCC(=O)O
Herb Alias Names
octadeca-9,11,13,15-tetraenoic acid18427-44-69,11,13,15-Octadecatetraenoic acid9Z,11E,13E,15Z-octadecatetraenoic acidDTXSID80172193SCHEMBL42083DTXSID501317170DB-044524Q27114920
Molecular Weight
276.210
Molecular Weight
276.4 g/mol
Molecule Formula
C18H28O2
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Molecular Formula
C18H28O2
Num Rotatable Bonds
12
Link Ingredient Id
2246.0
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.381