Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35904
- Core Entity Id
- 43097
- Source Entity Count
- 1
- Preferred Name
- Tropinone
- Name En
- Pubchem Id
- 79038
- Smiles Canonical
- CN1C2CCC1CC(=O)C2
- Molecular Formula
- C8H13NO
- Molecular Weight
- 139.1980
- Inchikey
- QQXLDOJGLXJCSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
- Isomeric Smiles
- CN1C2CCC1CC(=O)C2
- Cas Id
- Ob Score
- Mol Logp
- 0.8121
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4950
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tropinone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tropinone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tropinone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tropinone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1.alpha.H,5.alpha.H-Tropan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.alpha.H,5.alpha.H-Tropan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tropanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Tropanone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Tropinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Tropinone
Role
alias
Source
HERB_v2
Preferred
No
Name
532-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
532-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methyl-8-azabicyclo[3.2.1]octan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Methyl-8-azabicyclo[3.2.1]octan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropanon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropanon
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropanone
Role
alias
Source
HERB_v2
Preferred
No
Name
Tropanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropinon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tropinon
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1.alpha.H,5.alpha.H-Tropan-3-one3-Tropanone3-Tropinone532-24-18-Azabicyclo[3.2.1]octan-3-one, 8-methyl-8-Methyl-8-azabicyclo[3.2.1]octan-3-oneTropanonTropanoneTropinon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047258
Npass
NPC164516
Tcmid
22035
Pub Chem
79038
Tcmbank
TCMBANKIN017069
Drug Bank
DB01874
Etcm Ingredient
Tropinone
Itcmdb Generated
ITX-INGREDIENT-949AFECA9174
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3
Mol Wt
139.198
Smiles
CN1C2CCC1CC(=O)C2
Mol Log P
0.8120999999999999
In Ch Ikey
QQXLDOJGLXJCSE-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.495
Num Hacceptors
2
Isomeric Smiles
CN1C2CCC1CC(=O)C2
Canonical Smiles
CN1C2CCC1CC(=O)C2
Herb Alias Names
532-24-18-Methyl-8-azabicyclo[3.2.1]octan-3-oneTropanoneTropanon3-Tropanone8-Azabicyclo[3.2.1]octan-3-one, 8-methyl-3-TropinoneTropinon1.alpha.H,5.alpha.H-Tropan-3-one
Molecular Weight
139.100
Molecular Weight
139.19 g/mol
Molecular Formula
C8H13NO
Molecular Formula
C8H13NO
Molecular Formula
C8H13NO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.495