Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27402
- Core Entity Id
- 33644
- Source Entity Count
- 1
- Preferred Name
- Neoligustilide
- Name En
- Pubchem Id
- 5320099
- Smiles Canonical
- CCC1CC12C3=C(C=CCC3)C(=O)O2
- Molecular Formula
- C12H14O2
- Molecular Weight
- 190.2420
- Inchikey
- UNSYYNCAOZOYOA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H14O2/c1-2-8-7-12(8)10-6-4-3-5-9(10)11(13)14-12/h3,5,8H,2,4,6-7H2,1H3
- Isomeric Smiles
- CCC1CC12C3=C(C=CCC3)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.3585
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neoligustilide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neoligustilide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Neoligustilide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neoligustilide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
neoligustilide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2'-ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZ27
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2'-ethylspiro[4,5-dihydro-2-benzofuran-3,1'-cyclopropane]-1-oneAC1NSZ27
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036677
Npass
NPC90718
Tcmid
15418
Sym Map
SMIT16830
Pub Chem
5320099
Tcmbank
TCMBANKIN004658
Etcm Ingredient
Neoligustilide
Itcmdb Generated
ITX-INGREDIENT-4441D244C6D6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C12H14O2/c1-2-8-7-12(8)10-6-4-3-5-9(10)11(13)14-12/h3,5,8H,2,4,6-7H2,1H3
Mol Wt
190.2419999999999
Smiles
CCC1CC12C3=C(C=CCC3)C(=O)O2
Mol Log P
2.3585
Version
v1,v2
In Ch Ikey
UNSYYNCAOZOYOA-UHFFFAOYSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.593
Num Hacceptors
2
Isomeric Smiles
CCC1CC12C3=C(C=CCC3)C(=O)O2
Canonical Smiles
CCC1CC12C3=C(C=CCC3)C(=O)O2
Molecular Weight
190.100
Molecular Formula
C12H14O2
Molecular Formula
C12H14O2
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.593