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
- 28571
- Core Entity Id
- 34942
- Source Entity Count
- 1
- Preferred Name
- Onosmin a
- Name En
- Pubchem Id
- 11425005
- Smiles Canonical
- CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O
- Molecular Formula
- C15H15NO2
- Molecular Weight
- 241.2900
- Inchikey
- LLPMVUVDNDHOFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
- Isomeric Smiles
- CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.3053
- Num H Donors
- 2
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onosmin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onosmin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Onosmin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
onosmin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[(4-methylbenzyl)amino]benzoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(4-methylbenzyl)amino]benzoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(4-methylphenyl)methylamino]benzoic Acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(4-methylphenyl)methylamino]benzoic Acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
57397-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
57397-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66821
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66821
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID901253863
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901253863
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135454
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135454
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[(4-methylbenzyl)amino]benzoic acid2-[(4-methylphenyl)methylamino]benzoic Acid57397-80-5CHEBI:66821DTXSID901253863Q27135454
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038173
Npass
NPC172646
Tcmid
16110
Pub Chem
11425005
Tcmbank
TCMBANKIN037607
Etcm Ingredient
Onosmin A
Itcmdb Generated
ITX-INGREDIENT-C148909DAA3D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H15NO2/c1-11-6-8-12(9-7-11)10-16-14-5-3-2-4-13(14)15(17)18/h2-9,16H,10H2,1H3,(H,17,18)
Mol Wt
241.29
Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O
Mol Log P
3.305320000000001
In Ch Ikey
LLPMVUVDNDHOFH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16120.mol2
Reference
4490
Num Hdonors
2
Drug Likeness
0.863
Num Hacceptors
2
Isomeric Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O
Canonical Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O
Herb Alias Names
2-[(4-methylphenyl)methylamino]benzoic Acid2-[(4-methylbenzyl)amino]benzoic acidCHEBI:66821DTXSID90125386357397-80-52-[[(4-Methylphenyl)methyl]amino]benzoic acidQ27135454
Molecular Weight
241.110
Molecular Weight
241.28 g/mol
Molecular Formula
C15H15NO2
Molecular Formula
C15H15NO2
Molecular Formula
C15H15NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.011
Quantitative Estimate Of Drug Likeness（Qed）
0.863