Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8657
- Core Entity Id
- 12791
- Source Entity Count
- 1
- Preferred Name
- 8,11-eicosadienoic acid,methyl ester
- Name En
- Pubchem Id
- 5365673
- Smiles Canonical
- CCCCCCCCC=CCC=CCCCCCCC(=O)OC
- Molecular Formula
- C21H38O2
- Molecular Weight
- 322.5330
- Inchikey
- ZKWFNMCEQQQMRX-IWCZYTNJSA-N
- Inchi
- InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+
- Isomeric Smiles
- CCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
- Cas Id
- Ob Score
- 39.6670
- Mol Logp
- 6.7531
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 16
- Drug Likeness
- 0.1780
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8,11-Eicosadienoic Acid, Methyl Ester
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
8,11-Eicosadienoic Acid, Methyl Ester
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
8,11-Eicosadienoic acid, methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8,11-eicosadienoic acid,methyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
8,11-eicosadienoic acid,methyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(8E,11E)-icosa-8,11-dienoic acid methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
8,11-Eicosadienoic acid, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,11-Eicosadienoic acid, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (8E,11E)-8,11-icosadienoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl (8E,11E)-8,11-icosadienoate #
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl (8E,11E)-8,11-icosadienoate #
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL6849887
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL6849887
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZKWFNMCEQQQMRX-IWCZYTNJSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
ZKWFNMCEQQQMRX-IWCZYTNJSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (8E,11E)-icosa-8,11-dienoate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8,11-Eicosadienoic Acid, Methyl Ester(8E,11E)-icosa-8,11-dienoic acid methyl esterMethyl (8E,11E)-8,11-icosadienoateMethyl (8E,11E)-8,11-icosadienoate #SCHEMBL6849887ZKWFNMCEQQQMRX-IWCZYTNJSA-Nmethyl (8E,11E)-icosa-8,11-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013527
Tcmsp
MOL010903
Sym Map
SMIT11871
Pub Chem
5365673
Tcmbank
TCMBANKIN032506
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+
Mol Wt
322.5330000000001
Smiles
CCCCCCCCC=CCC=CCCCCCCC(=O)OC
Mol Log P
6.753100000000008
Version
v1,v2
In Ch Ikey
ZKWFNMCEQQQMRX-IWCZYTNJSA-N
Ob Score
39.66739.667058839.667059
Suppress
0
Num Hdonors
0
Drug Likeness
0.178
Num Hacceptors
2
Isomeric Smiles
CCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
Molecule Weight
322.59
Canonical Smiles
CCCCCCCCC=CCC=CCCCCCCC(=O)OC
Herb Alias Names
8,11-Eicosadienoic acid, methyl esterSCHEMBL6849887ZKWFNMCEQQQMRX-IWCZYTNJSA-NMethyl (8E,11E)-8,11-icosadienoate #
Molecular Weight
322.5 g/mol
Molecular Formula
C21H38O2
Molecular Formula
C21H38O2
Num Rotatable Bonds
16