Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18474
- Core Entity Id
- 23712
- Source Entity Count
- 1
- Preferred Name
- Erucic acid
- Name En
- Pubchem Id
- 5281116
- Smiles Canonical
- C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H ])([H])C([H])([H])C([H])([H])C(=O)O[H]
- Molecular Formula
- C22H42O2
- Molecular Weight
- 338.5760
- Inchikey
- DPUOLQHDNGRHBS-KTKRTIGZSA-N
- Inchi
- InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
- Isomeric Smiles
- CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
- Cas Id
- 112-86-7
- Ob Score
- 28.5610
- Mol Logp
- 7.6689
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 19
- Drug Likeness
- 0.1940
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erucic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Erucic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Erucic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Erucic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erucic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旱莲花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAN LIAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Nasturtium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-Docos-13-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-Docos-13-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
112-86-7
Role
alias
Source
HERB_v2
Preferred
No
Name
112-86-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Docosenoic acid, (13Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Docosenoic acid, (13Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13-Docosenoic acid, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
13-Docosenoic acid, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
13-cis-Docosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13-cis-Docosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
13Z-docosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
13Z-docosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hystrene 2290
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hystrene 2290
Role
alias
Source
HERB_v2
Preferred
No
Name
Prifrac 2990
Role
alias
Source
HERB_v2
Preferred
No
Name
Prifrac 2990
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-13-Docosenoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-13-Docosenoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRASSIDIC ACID
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Brassidic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
旱莲花HAN LIAN HUACommon Nasturtium(Z)-Docos-13-enoic acid112-86-713-Docosenoic acid, (13Z)-13-Docosenoic acid, (Z)-13-cis-Docosenoic acid13Z-docosenoic acidHystrene 2290Prifrac 2990cis-13-Docosenoic acidBRASSIDIC ACID
Cross References
Trusted external identifiers retained for this final record.
Cas
112-86-7506-33-2
Herb
HBIN025622
Npass
NPC13059
Tcmid
257727290
Tcmsp
MOL001631MOL013056
Sym Map
SMIT04016SMIT13756SMIT15303
Pub Chem
52811165282772
Tcmbank
TCMBANKIN055895TCMBANKIN060969
Etcm Ingredient
Erucic acidBRASSIDIC ACID
Itcmdb Generated
ITX-INGREDIENT-9CAEBB7EC10AITX-INGREDIENT-DF239F2A759DITX-INGREDIENT-571D39B3DE6C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9-
Mol Wt
338.5760000000001
Cas Id
112-86-7506-33-2
Smiles
C([H])([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H
])([H])C([H])([H])C([H])([H])C(=O)O[H]
Mol Log P
7.668900000000008
Version
v1,v2
In Ch Ikey
DPUOLQHDNGRHBS-KTKRTIGZSA-N
Ob Score
28.56128.56143344
Suppress
0
Tcm Name
旱莲花
Tcm Name2
HAN LIAN HUA
Mol2 Path
/TCM_database/2003_3d_all/2851.mol2
Reference
6, 658, 660
Num Hdonors
1
Tcm Name En
Common Nasturtium
Drug Likeness
0.194
Num Hacceptors
1
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O
Molecule Weight
338.64
Canonical Smiles
CCCCCCCCC=CCCCCCCCCCCCC(=O)O
Herb Alias Names
(Z)-Docos-13-enoic acid112-86-7cis-13-Docosenoic acid13-Docosenoic acid, (Z)-13-cis-Docosenoic acidHystrene 229013Z-docosenoic acid13-Docosenoic acid, (13Z)-Prifrac 2990
Molecular Weight
338.320
Molecular Weight
338.57
Molecular Formula
C22H42O2
Molecular Formula
C22H42O2
Molecular Formula
C22H42O2
Num Rotatable Bonds
19
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.194