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: 3Ingredient: 1Target: 11Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14914
- Core Entity Id
- 19741
- Source Entity Count
- 1
- Preferred Name
- Clupanodonic acid
- Name En
- Pubchem Id
- 5497182
- Smiles Canonical
- CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
- Molecular Formula
- C22H34O2
- Molecular Weight
- 330.5120
- Inchikey
- YUFFSWGQGVEMMI-JLNKQSITSA-N
- Inchi
- InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/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\CCCCCC(=O)O
- Cas Id
- 2548-85-8
- Ob Score
- 44.0129
- Mol Logp
- 6.7729
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.2650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Clupanodonic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Clupanodonic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Clupanodonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Clupanodonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Clupanodonic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(4E,8E,11E,15E)-octadeca-4,8,11,15-tetraenoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
24880-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
24880-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clupanodonate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Clupanodonate
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NS3OZT14QT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-NS3OZT14QT
Role
alias
Source
itcmdb_public
Preferred
No
Name
all-cis-7,10,13,16,19-Docosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
all-cis-7,10,13,16,19-Docosapentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-7,10,13,16,19-Docosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-7,10,13,16,19-Docosapentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
clupanodonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
docosapentaenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
docosapentaenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4E,8E,11E,15E)-octadeca-4,8,11,15-tetraenoic acid(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acid24880-45-37Z,10Z,13Z,16Z,19Z-Docosapentaenoic acidClupanodonateUNII-NS3OZT14QTall-cis-7,10,13,16,19-Docosapentaenoic acidcis-7,10,13,16,19-Docosapentaenoic aciddocosapentaenoic acid
Cross References
Trusted external identifiers retained for this final record.
Cas
2548-85-8
Herb
HBIN021151
Npass
NPC70387
Tcmid
307953849
Tcmsp
MOL008965
Sym Map
SMIT10164
Pub Chem
5497182
Tcmbank
TCMBANKIN011977
Etcm Ingredient
Clupanodonic acid
Itcmdb Generated
ITX-INGREDIENT-A3A1B466DD5D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-
Mol Wt
330.5120000000001
Cas Id
2548-85-8
Smiles
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
Mol Log P
6.772900000000006
Version
v1,v2
In Ch Ikey
YUFFSWGQGVEMMI-JLNKQSITSA-N
Ob Score
44.0129015144.01290244.013
Suppress
0
Num Hdonors
1
Drug Likeness
0.265
Num Hacceptors
1
Isomeric Smiles
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
Molecule Weight
276.46
Canonical Smiles
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O
Herb Alias Names
docosapentaenoic acid24880-45-3(7Z,10Z,13Z,16Z,19Z)-Docosa-7,10,13,16,19-pentaenoic acidall-cis-7,10,13,16,19-Docosapentaenoic acid7Z,10Z,13Z,16Z,19Z-Docosapentaenoic acidcis-7,10,13,16,19-Docosapentaenoic acidClupanodonateUNII-NS3OZT14QT(7Z,10Z,13Z,16Z,19Z)-Docosapentaenoic acid
Molecular Weight
276.210
Molecular Weight
330.5
Molecular Formula
C18H28O2
Molecular Formula
C22H34O2
Molecular Formula
C22H34O2
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.013
Quantitative Estimate Of Drug Likeness（Qed）
0.381