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
- 11337
- Core Entity Id
- 15769
- Source Entity Count
- 1
- Preferred Name
- Argutine a
- Name En
- Pubchem Id
- 5319968
- Smiles Canonical
- CC1CCC2=C1C=NC=C2C=CC(=O)C
- Molecular Formula
- C13H15NO
- Molecular Weight
- 201.2690
- Inchikey
- GFEIYWSBRLRYJI-XNPJLODASA-N
- Inchi
- InChI=1S/C13H15NO/c1-9-3-6-12-11(5-4-10(2)15)7-14-8-13(9)12/h4-5,7-9H,3,6H2,1-2H3/b5-4+/t9-/m1/s1
- Isomeric Smiles
- C[C@@H]1CCC2=C1C=NC=C2/C=C/C(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7335
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6890
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Argutine A
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Argutine a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Argutine a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马桶花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA TONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sharptooth Incarvillea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229054
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229054
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马桶花MA TONG HUASharptooth Incarvillea(E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-oneCHEBI:229054
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016725
Npass
NPC34106
Tcmid
1676
Pub Chem
5319968
Tcmbank
TCMBANKIN037601
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H15NO/c1-9-3-6-12-11(5-4-10(2)15)7-14-8-13(9)12/h4-5,7-9H,3,6H2,1-2H3/b5-4+/t9-/m1/s1
Mol Wt
201.269
Mol Log P
2.733500000000001
In Ch Ikey
GFEIYWSBRLRYJI-XNPJLODASA-N
Tcm Name
马桶花
Tcm Name2
MA TONG HUA
Mol2 Path
/TCM_database/2007_3d_all/01676.mol2
Reference
2185
Num Hdonors
0
Tcm Name En
Sharptooth Incarvillea
Drug Likeness
0.689
Num Hacceptors
2
Isomeric Smiles
C[C@@H]1CCC2=C1C=NC=C2/C=C/C(=O)C
Canonical Smiles
CC1CCC2=C1C=NC=C2C=CC(=O)C
Herb Alias Names
CHEBI:229054(E)-4-[(7R)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridin-4-yl]but-3-en-2-one
Molecular Formula
C13H15NO
Num Rotatable Bonds
2