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: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2694
- Core Entity Id
- 6183
- Source Entity Count
- 1
- Preferred Name
- (2s)-2-methylenanthic acid
- Name En
- Pubchem Id
- 6999930
- Smiles Canonical
- CCCCCC(C)C(=O)O
- Molecular Formula
- C8H16O2
- Molecular Weight
- 144.2140
- Inchikey
- NKBWMBRPILTCRD-ZETCQYMHSA-N
- Inchi
- InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
- Isomeric Smiles
- CCCCC[C@H](C)C(=O)O
- Cas Id
- 1188-02-9
- Ob Score
- 43.0309
- Mol Logp
- 2.2874
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6010
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2S)-2-Methylenanthic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-Methylenanthic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2S)-2-methylenanthic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-methylenanthic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2s)-2-methylenanthic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2s)-2-methylenanthic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(2S)-2-methylheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-methylheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-methylheptanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(3s)-methylheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3s)-methylheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-2-methylheptanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(s)-2-methylheptanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006375847
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS006375847
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL1347034
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1347034
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-methylheptanoic acid(3s)-methylheptanoic acid(s)-2-methylheptanoic acidAKOS006375847SCHEMBL1347034
Cross References
Trusted external identifiers retained for this final record.
Cas
1188-02-9
Herb
HBIN006600
Tcmsp
MOL010198
Sym Map
SMIT11261
Pub Chem
6999930
Tcmbank
TCMBANKIN007291
Etcm Ingredient
(2S)-2-methylenanthic acid
Itcmdb Generated
ITX-INGREDIENT-6868958AFBC5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)/t7-/m0/s1
Mol Wt
144.214
Cas Id
1188-02-9
Mol Log P
2.2874
Version
v1,v2
In Ch Ikey
NKBWMBRPILTCRD-ZETCQYMHSA-N
Ob Score
43.03085743.0308574443.031
Suppress
0
Num Hdonors
1
Drug Likeness
0.601
Num Hacceptors
1
Isomeric Smiles
CCCCC[C@H](C)C(=O)O
Molecule Weight
144.24
Canonical Smiles
CCCCCC(C)C(=O)O
Herb Alias Names
(s)-2-methylheptanoic acid(2S)-2-methylheptanoic acid(3s)-methylheptanoic acidSCHEMBL1347034AKOS006375847
Molecular Weight
144.120
Molecular Weight
144.21
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Molecular Formula
C8H16O2
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.601