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
- 27042
- Core Entity Id
- 33246
- Source Entity Count
- 1
- Preferred Name
- N-(3-phenylpropanoyl)pyrrole
- Name En
- Pubchem Id
- 11074385
- Smiles Canonical
- C1=CC=C(C=C1)CCC(=O)N2C=CC=C2
- Molecular Formula
- C13H13NO
- Molecular Weight
- 199.2530
- Inchikey
- NALOIBRUQZVZKV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCC(=O)N2C=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 2.7611
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7450
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-(3-Phenylpropanoyl)pyrrole
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-(3-phenylpropanoyl)pyrrole
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-(3-phenylpropanoyl)pyrrole
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
假蒟子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA JU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sarmentose Pepper Spike
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
112448-69-8
Role
alias
Source
HERB_v2
Preferred
No
Name
112448-69-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenyl-1-(pyrrol-1-yl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-phenyl-1-pyrrol-1-ylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS025287911
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS025287911
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-70006
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-70006
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-8681
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-8681
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1866
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1866
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2425483
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2425483
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假蒟子JIA JU ZISarmentose Pepper Spike112448-69-83-Phenyl-1-(pyrrol-1-yl)propan-1-one3-phenyl-1-(1H-pyrrol-1-yl)propan-1-one3-phenyl-1-pyrrol-1-ylpropan-1-oneAKOS025287911DA-70006FS-8681HY-N1866SCHEMBL2425483
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036236
Tcmid
17116
Pub Chem
11074385
Tcmbank
TCMBANKIN039795
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2
Mol Wt
199.253
Mol Log P
2.761100000000001
In Ch Ikey
NALOIBRUQZVZKV-UHFFFAOYSA-N
Tcm Name
假蒟子
Tcm Name2
JIA JU ZI
Mol2 Path
/TCM_database/2007_3d_all/17130.mol2
Reference
1510
Num Hdonors
0
Tcm Name En
Sarmentose Pepper Spike
Drug Likeness
0.745
Num Hacceptors
2
Isomeric Smiles
C1=CC=C(C=C1)CCC(=O)N2C=CC=C2
Canonical Smiles
C1=CC=C(C=C1)CCC(=O)N2C=CC=C2
Herb Alias Names
3-Phenyl-1-(pyrrol-1-yl)propan-1-one112448-69-83-phenyl-1-pyrrol-1-ylpropan-1-one3-phenyl-1-(1H-pyrrol-1-yl)propan-1-oneSCHEMBL2425483HY-N1866AKOS025287911FS-8681DA-70006
Molecular Weight
199.25 g/mol
Molecular Formula
C13H13NO
Num Rotatable Bonds
3