Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38657
- Core Entity Id
- 66727
- Source Entity Count
- 1
- Preferred Name
- 1553-41-9
- Name En
- Pubchem Id
- 3209
- Smiles Canonical
- CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
- Molecular Formula
- C20H30O2
- Molecular Weight
- 302.4580
- Inchikey
- JAZBEHYOTPTENJ-RCHUDCCISA-N
- Inchi
- InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+
- Isomeric Smiles
- CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
- Cas Id
- 1553-41-9
- Ob Score
- 45.6590
- Mol Logp
- 5.9927
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.3350
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1553-41-9
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1553-41-9
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1553-41-9
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1553-41-9
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1553-41-9
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1553-41-9
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
5, 8, 11, 14, 17-icosapentaenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
5,8,11,14,17-EICOSAPENTAENOIC ACID
Role
alias
Source
TCMBank
Preferred
No
Name
Acid, Eicosapentanoic
Role
alias
Source
HERB_v2
Preferred
No
Name
Acid, Eicosapentanoic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bio1_000230
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_000719
Role
alias
Source
TCMBank
Preferred
No
Name
Bio1_001208
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000048
Role
alias
Source
TCMBank
Preferred
No
Name
Bio2_000528
Role
alias
Source
TCMBank
Preferred
No
Name
CBiol_001944
Role
alias
Source
TCMBank
Preferred
No
Name
EPA
Role
alias
Source
HERB_v2
Preferred
No
Name
EPA
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosapentaenoic
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosapentaenoic
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio2_000048
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002616
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005184
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000095
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_000096
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000048
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000048
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01030181
Role
alias
Source
TCMBank
Preferred
No
Name
Timnodonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Timnodonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
all cis-5,8,11,14,17-Eicosapentaenoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
all cis-5,8,11,14,17-Eicosapentaenoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
eicosapentaenoic acids
Role
alias
Source
HERB_v2
Preferred
No
Name
eicosapentaenoic acids
Role
alias
Source
itcmdb_public
Preferred
No
Name
icosa-5,8,11,14,17-pentaenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
icosapentaenoic acids
Role
alias
Source
HERB_v2
Preferred
No
Name
icosapentaenoic acids
Role
alias
Source
itcmdb_public
Preferred
No
Name
omega 3 Eicosapentaenoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
omega 3 Eicosapentaenoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epa
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10417-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eicosapentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Icosapent
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosapento
Role
alias
Source
HERB_v2
Preferred
No
Name
Icosapentum
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-5,8,11,14,17-Eicosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acid5, 8, 11, 14, 17-icosapentaenoic acid5,8,11,14,17-EICOSAPENTAENOIC ACIDAcid, EicosapentanoicBio1_000230Bio1_000719Bio1_001208Bio2_000048Bio2_000528CBiol_001944EPAEicosapentaenoicKBio2_000048KBio2_002616KBio2_005184KBio3_000095KBio3_000096KBioGR_000048KBioSS_000048LMFA01030181Timnodonic acidall cis-5,8,11,14,17-Eicosapentaenoic Acideicosapentaenoic acidsicosa-5,8,11,14,17-pentaenoic acidicosapentaenoic acidsomega 3 Eicosapentaenoic Acid10417-94-4Eicosapentaenoic acidIcosapentIcosapentaenoic acidIcosapentoIcosapentumcis-5,8,11,14,17-Eicosapentaenoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
1553-41-910417-94-4
Hit
C0138
Herb
HBIN001583HBIN024946HBIN025223
Npass
NPC276792NPC117572
Tcmid
33089
Tcmsp
MOL010617MOL010485
Sym Map
SMIT11636SMIT11531
Tcm Id
1280412805145421454318101
Pub Chem
32095282847446284
Tcmbank
TCMBANKIN028197TCMBANKIN060702
Etcm Ingredient
1553-41-9
Itcmdb Generated
ITX-INGREDIENT-2EB52C98A228
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+,13-12+,16-15+
Mol Wt
302.458
Cas Id
1553-41-9
Smiles
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
Mol Log P
5.992700000000005
Version
v1,v2
In Ch Ikey
JAZBEHYOTPTENJ-RCHUDCCISA-N
Ob Score
45.65945.6593789545.659379
Suppress
0
Num Hdonors
1
Drug Likeness
0.335
Num Hacceptors
1
Isomeric Smiles
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
Molecule Weight
302.5
Canonical Smiles
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
Herb Alias Names
(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoic acidEPATimnodonic acidEicosapentaenoicicosapentaenoic acidseicosapentaenoic acidsAcid, Eicosapentanoicall cis-5,8,11,14,17-Eicosapentaenoic Acidomega 3 Eicosapentaenoic Acidomega-3-Eicosapentaenoic Acid
Molecular Weight
302.220
Molecular Weight
302.45
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Molecular Formula
C20H30O2
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.015
Quantitative Estimate Of Drug Likeness（Qed）
0.335