Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 9Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1808
- Core Entity Id
- 5197
- Source Entity Count
- 1
- Preferred Name
- (2e,4e,6e)-icosa-2,4,6-trienoic acid
- Name En
- Pubchem Id
- 6506063
- Smiles Canonical
- CCCCCCCCCCCCCC=CC=CC=CC(=O)O
- Molecular Formula
- C20H34O2
- Molecular Weight
- 306.4900
- Inchikey
- BBWMTEYXFFWPIF-CJBMEHDJSA-N
- Inchi
- InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H,21,22)/b15-14+,17-16+,19-18+
- Isomeric Smiles
- CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)O
- Cas Id
- 27070-56-0
- Ob Score
- 41.6418
- Mol Logp
- 6.4407
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2150
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2E,4E,6E)-Icosa-2,4,6-Trienoic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E)-Icosa-2,4,6-Trienoic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2E,4E,6E)-icosa-2,4,6-trienoic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E,4E,6E)-icosa-2,4,6-trienoic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2e,4e,6e)-icosa-2,4,6-trienoic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2e,4e,6e)-icosa-2,4,6-trienoic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
27070-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
27070-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosatrienoic acid,
Role
alias
Source
HERB_v2
Preferred
No
Name
Eicosatrienoic acid,
Role
alias
Source
itcmdb_public
Preferred
No
Name
Icosa-2,4,6-trienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosa-2,4,6-trienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL25421
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL25421
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27070-56-0Eicosatrienoic acid,Icosa-2,4,6-trienoic acidSCHEMBL25421
Cross References
Trusted external identifiers retained for this final record.
Cas
27070-56-0
Herb
HBIN005555
Npass
NPC159907
Tcmsp
MOL012891
Sym Map
SMIT13616
Pub Chem
6506063
Tcmbank
TCMBANKIN033082
Etcm Ingredient
(2E,4E,6E)-icosa-2,4,6-trienoic acid
Itcmdb Generated
ITX-INGREDIENT-E014C35AA032
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h14-19H,2-13H2,1H3,(H,21,22)/b15-14+,17-16+,19-18+
Mol Wt
306.49
Cas Id
27070-56-0
Mol Log P
6.440700000000007
Version
v1,v2
In Ch Ikey
BBWMTEYXFFWPIF-CJBMEHDJSA-N
Ob Score
41.6418485241.64184941.642
Suppress
0
Num Hdonors
1
Drug Likeness
0.215
Num Hacceptors
1
Isomeric Smiles
CCCCCCCCCCCCC/C=C/C=C/C=C/C(=O)O
Molecule Weight
306.54
Canonical Smiles
CCCCCCCCCCCCCC=CC=CC=CC(=O)O
Herb Alias Names
Eicosatrienoic acid,27070-56-0Icosa-2,4,6-trienoic acidSCHEMBL25421
Molecular Weight
306.260
Molecular Weight
306.54
Molecular Formula
C20H34O2
Molecular Formula
C20H34O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.867
Quantitative Estimate Of Drug Likeness（Qed）
0.215