Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11881
- Core Entity Id
- 16372
- Source Entity Count
- 1
- Preferred Name
- Awaine
- Name En
- Pubchem Id
- 10922366
- Smiles Canonical
- C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2
- Molecular Formula
- C14H17NO2
- Molecular Weight
- 231.2950
- Inchikey
- IGRJBTVEXGGCBK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,8,10,13,16H,6-7,9,11H2
- Isomeric Smiles
- C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 1.7261
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.8600
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Awaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Awaine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Awaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
awaine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017412
Npass
NPC238956
Tcmid
2043
Pub Chem
10922366
Tcmbank
TCMBANKIN049626
Etcm Ingredient
Awaine
Itcmdb Generated
ITX-INGREDIENT-39D06FC15EF4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H17NO2/c16-13-8-10-15(11-9-13)14(17)7-6-12-4-2-1-3-5-12/h1-5,8,10,13,16H,6-7,9,11H2
Mol Wt
231.295
Smiles
C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2
Mol Log P
1.7261
In Ch Ikey
IGRJBTVEXGGCBK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02043.mol2
Reference
3373
Num Hdonors
1
Drug Likeness
0.86
Num Hacceptors
2
Isomeric Smiles
C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2
Canonical Smiles
C1CN(C=CC1O)C(=O)CCC2=CC=CC=C2
Molecular Weight
233.140
Molecular Weight
231.29 g/mol
Molecular Formula
C14H19NO2
Molecular Formula
C14H17NO2
Molecular Formula
C14H17NO2
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.527
Quantitative Estimate Of Drug Likeness（Qed）
0.861