Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36140
- Core Entity Id
- 43359
- Source Entity Count
- 1
- Preferred Name
- Uncinine
- Name En
- Pubchem Id
- 10466079
- Smiles Canonical
- CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C
- Molecular Formula
- C12H15NO3
- Molecular Weight
- 221.2560
- Inchikey
- HREXWSQKOMIFNV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
- Isomeric Smiles
- CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3859
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6620
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Uncinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Uncinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
uncinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[(2-oxo-5-propan-2-ylidenefuran-3-yl)methyl]pyrrolidin-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2-oxo-5-propan-2-ylidenefuran-3-yl)methyl]pyrrolidin-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502212
Role
alias
Source
HERB_v2
Preferred
No
Name
HREXWSQKOMIFNV-UHFFFAOYSA-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HREXWSQKOMIFNV-UHFFFAOYSA-
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[(2-oxo-5-propan-2-ylidenefuran-3-yl)methyl]pyrrolidin-2-oneCHEMBL502212HREXWSQKOMIFNV-UHFFFAOYSA-InChI=1/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047519
Npass
NPC252503
Tcmid
22198
Pub Chem
10466079
Tcmbank
TCMBANKIN043609
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
Mol Wt
221.2559999999999
Smiles
CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C
Mol Log P
1.3859
In Ch Ikey
HREXWSQKOMIFNV-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/22214.mol2
Reference
3083
Num Hdonors
0
Drug Likeness
0.662
Num Hacceptors
3
Isomeric Smiles
CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C
Canonical Smiles
CC(=C1C=C(C(=O)O1)CN2CCCC2=O)C
Herb Alias Names
CHEMBL502212HREXWSQKOMIFNV-UHFFFAOYSA-1-[(2-oxo-5-propan-2-ylidenefuran-3-yl)methyl]pyrrolidin-2-oneInChI=1/C12H15NO3/c1-8(2)10-6-9(12(15)16-10)7-13-5-3-4-11(13)14/h6H,3-5,7H2,1-2H3
Molecular Weight
221.25 g/mol
Molecular Formula
C12H15NO3
Molecular Formula
C12H15NO3
Num Rotatable Bonds
2