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
- 28572
- Core Entity Id
- 34944
- Source Entity Count
- 1
- Preferred Name
- Onosmin b
- Name En
- Pubchem Id
- 11334308
- Smiles Canonical
- CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC
- Molecular Formula
- C16H17NO2
- Molecular Weight
- 255.3170
- Inchikey
- YBTJTIATNGZKEJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H17NO2/c1-12-7-9-13(10-8-12)11-17-15-6-4-3-5-14(15)16(18)19-2/h3-10,17H,11H2,1-2H3
- Isomeric Smiles
- CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.3937
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8510
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onosmin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onosmin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Onosmin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
onosmin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
868560-00-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
868560-00-3
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS009059751
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS009059751
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66822
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:66822
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-[(4-methylbenzyl)amino]benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 2-[(4-methylphenyl)methylamino]benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 2-[(4-methylphenyl)methylamino]benzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27135455
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27135455
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 2-((4-methylbenzyl)amino)benzoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
868560-00-3AKOS009059751CHEBI:66822Methyl 2-[(4-methylbenzyl)amino]benzoateMethyl 2-[(4-methylphenyl)methylamino]benzoateQ27135455methyl 2-((4-methylbenzyl)amino)benzoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038174
Npass
NPC263025
Tcmid
16111
Pub Chem
11334308
Tcmbank
TCMBANKIN041685
Etcm Ingredient
Onosmin B
Itcmdb Generated
ITX-INGREDIENT-0C6515254E78
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H17NO2/c1-12-7-9-13(10-8-12)11-17-15-6-4-3-5-14(15)16(18)19-2/h3-10,17H,11H2,1-2H3
Mol Wt
255.317
Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC
Mol Log P
3.393720000000002
In Ch Ikey
YBTJTIATNGZKEJ-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/16121.mol2
Reference
4490
Num Hdonors
1
Drug Likeness
0.851
Num Hacceptors
3
Isomeric Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC
Canonical Smiles
CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)OC
Herb Alias Names
Methyl 2-[(4-methylphenyl)methylamino]benzoateMethyl 2-[(4-methylbenzyl)amino]benzoateCHEBI:66822methyl 2-((4-methylbenzyl)amino)benzoatemethyl 2-((4-methylphenyl)methylamino)benzoateAKOS009059751Q27135455868560-00-3
Molecular Weight
255.130
Molecular Weight
255.31 g/mol
Molecular Formula
C16H17NO2
Molecular Formula
C16H17NO2
Molecular Formula
C16H17NO2
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.851