Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3184
- Core Entity Id
- 6726
- Source Entity Count
- 1
- Preferred Name
- 3,3-dimethylallyl-4-methoxy-2-quinolone
- Name En
- Pubchem Id
- 5316878
- Smiles Canonical
- COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C
- Molecular Formula
- C18H23NO2
- Molecular Weight
- 285.3870
- Inchikey
- YZVDZYQLCWDXCS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H23NO2/c1-4-6-12-18(13-7-5-2)16(21-3)14-10-8-9-11-15(14)19-17(18)20/h4-5,8-11,16H,1-2,6-7,12-13H2,3H3,(H,19,20)
- Isomeric Smiles
- COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C
- Cas Id
- Ob Score
- Mol Logp
- 4.2450
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,3-Dimethylallyl-4-Methoxy-2-Quinolone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,3-Dimethylallyl-4-methoxy-2-quinolone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,3-Dimethylallyl-4-methoxy-2-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,3-dimethylallyl-4-methoxy-2-quinolone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,3-dimethylallyl-4-methoxy-2-quinolone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEMBL476502
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL476502
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Dimethylallyl-4-methoxy-2-quinolone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
WU ZHU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-(nonan-8-one)-(1h)-4-quinolone
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吴茱萸WU ZHU YUMedicinal EvodiaCHEMBL4765023-Dimethylallyl-4-methoxy-2-quinoloneWU ZHU YE2-(nonan-8-one)-(1h)-4-quinolone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007181HBIN006129HBIN008441
Npass
NPC325013
Tcmid
15682258446307
Sym Map
SMIT15154
Pub Chem
5316878
Tcmbank
TCMBANKIN003635TCMBANKIN012706TCMBANKIN061915
Etcm Ingredient
3,3-Dimethylallyl-4-methoxy-2-quinolone3-Dimethylallyl-4-methoxy-2-quinolone
Itcmdb Generated
ITX-INGREDIENT-28271E4A03BAITX-INGREDIENT-6BD976290517ITX-INGREDIENT-745A0C2591EBITX-INGREDIENT-E8AFBFC6FC41
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H23NO2/c1-4-6-12-18(13-7-5-2)16(21-3)14-10-8-9-11-15(14)19-17(18)20/h4-5,8-11,16H,1-2,6-7,12-13H2,3H3,(H,19,20)
Mol Wt
285.387
Smiles
COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C
Mol Log P
4.245000000000004
Version
v1,v2
In Ch Ikey
YZVDZYQLCWDXCS-UHFFFAOYSA-N
Suppress
0
Tcm Name
吴茱萸
Tcm Name2
WU ZHU YU
Mol2 Path
/TCM_database/2007_3d_all/06308.mol2
Reference
877
Num Hdonors
1
Tcm Name En
Medicinal Evodia
Drug Likeness
0.761
Num Hacceptors
2
Isomeric Smiles
COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C
Canonical Smiles
COC1C2=CC=CC=C2NC(=O)C1(CCC=C)CCC=C
Herb Alias Names
CHEMBL476502
Molecular Weight
285.170
Molecule Formula
C18H23NO2
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Molecular Formula
C18H23NO2
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.847
Quantitative Estimate Of Drug Likeness（Qed）
0.761