Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 9Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33000
- Core Entity Id
- 39872
- Source Entity Count
- 1
- Preferred Name
- Sedanonicacid
- Name En
- Pubchem Id
- 12367058
- Smiles Canonical
- CCCCC(=O)C1CCCC=C1C(=O)O
- Molecular Formula
- C12H18O3
- Molecular Weight
- 210.2730
- Inchikey
- PHVSWPDOXIQPTN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
- Isomeric Smiles
- CCCCC(=O)C1CCCC=C1C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5568
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7580
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sedanonic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sedanonic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sedanonicacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sedanonicacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sedanonicacid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(Wallich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1-oxopentyl)-1-cyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-oxopentyl)-1-cyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-PENTANOYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Role
alias
Source
HERB_v2
Preferred
No
Name
6-PENTANOYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACID
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-pentanoylcyclohexene-1-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
6-pentanoylcyclohexene-1-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
6697-07-0
Role
alias
Source
HERB_v2
Preferred
No
Name
6697-07-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142275
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:142275
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80445374
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID80445374
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80494564
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80494564
Role
alias
Source
HERB_v2
Preferred
No
Name
PD118949
Role
alias
Source
itcmdb_public
Preferred
No
Name
PD118949
Role
alias
Source
HERB_v2
Preferred
No
Name
Sedanonic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Sedanonic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
sedanonic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Sedanoic-Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sedanoic-acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sedanoic-acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Sedanonic acid川芎CHUAN XIONG(Wallich Ligusticum)6-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI6-(1-oxopentyl)-1-cyclohexene-1-carboxylic acid6-PENTANOYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACID6-pentanoylcyclohexene-1-carboxylic acid6697-07-0CHEBI:142275DTXCID80445374DTXSID80494564PD118949Sedanoic-Acid
Cross References
Trusted external identifiers retained for this final record.
Cas
6697-07-0
Herb
HBIN043606HBIN043604
Tcmid
1963324473
Tcmsp
MOL002142
Sym Map
SMIT17641SMIT18623SMIT04443
Tcm Id
1050
Pub Chem
12367058
Tcmbank
TCMBANKIN004970TCMBANKIN013674TCMBANKIN021122
Etcm Ingredient
Sedanonic acidsedanoic-acid
Itcmdb Generated
ITX-INGREDIENT-91B273C9E548ITX-INGREDIENT-DCCCD7E91254ITX-INGREDIENT-65CC7C2A4BA3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H18O3/c1-2-3-8-11(13)9-6-4-5-7-10(9)12(14)15/h7,9H,2-6,8H2,1H3,(H,14,15)
Mol Wt
210.273
Smiles
CCCCC(=O)C1CCCC=C1C(=O)O
Mol Log P
2.556800000000001
Version
v1,v2
In Ch Ikey
PHVSWPDOXIQPTN-UHFFFAOYSA-N
Suppress
0
Tcm Name
川芎
Tcm Name2
CHUAN XIONG
Mol2 Path
/TCM_database/2007_3d_all/19648.mol2
Reference
660
Num Hdonors
1
Tcm Name En
(Wallich Ligusticum)
Drug Likeness
0.758
Num Hacceptors
2
Isomeric Smiles
CCCCC(=O)C1CCCC=C1C(=O)O
Molecule Weight
210.3
Canonical Smiles
CCCCC(=O)C1CCCC=C1C(=O)O
Herb Alias Names
Sedanonic acid6697-07-06-pentanoylcyclohexene-1-carboxylic acid6-PENTANOYLCYCLOHEX-1-ENE-1-CARBOXYLIC ACIDCHEBI:142275DTXSID804945646-(1-oxopentyl)-1-cyclohexene-1-carboxylic acidDTXCID80445374PD1189496-(1-Oxopentyl)-1-cyclohexene-1-carboxylic acid, 9CI
Molecular Weight
210.130
Molecular Weight
210.27 g/mol
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Molecular Formula
C12H18O3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.030
Quantitative Estimate Of Drug Likeness（Qed）
0.725