Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Target: 14Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17505
- Core Entity Id
- 22626
- Source Entity Count
- 1
- Preferred Name
- Dodecahydropyrido [1,2-b]isoquinolin -6-one
- Name En
- Pubchem Id
- 610048
- Smiles Canonical
- C1CCC2C(C1)CC3CCCCN3C2=O
- Molecular Formula
- C13H21NO
- Molecular Weight
- 207.3170
- Inchikey
- OLWPUTPKEBKCOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H21NO/c15-13-12-7-2-1-5-10(12)9-11-6-3-4-8-14(11)13/h10-12H,1-9H2
- Isomeric Smiles
- C1CCC2C(C1)CC3CCCCN3C2=O
- Cas Id
- Ob Score
- 61.2910
- Mol Logp
- 2.5776
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5980
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dodecahydropyrido [1,2-B]Isoquinolin -6-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dodecahydropyrido [1,2-B]Isoquinolin -6-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dodecahydropyrido [1,2-b]isoquinolin -6-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dodecahydropyrido [1,2-b]isoquinolin -6-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dodecahydropyrido [1,2-b]isoquinolin -6-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dodecahydropyrido [1,2-b]isoquinolin -6-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dodecahydro-6H-pyrido[1,2-b]isoquinolin-6-one #
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dodecahydro-6H-pyrido[1,2-b]isoquinolin-6-one #
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecahydropyrido[1,2-b]isoquinolin-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Dodecahydropyrido[1,2-b]isoquinolin-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLWPUTPKEBKCOC-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
OLWPUTPKEBKCOC-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dodecahydro-6H-pyrido[1,2-b]isoquinolin-6-one #Dodecahydropyrido[1,2-b]isoquinolin-6-oneOLWPUTPKEBKCOC-UHFFFAOYSA-N
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024365
Tcmsp
MOL001577
Sym Map
SMIT03969
Pub Chem
610048
Tcmbank
TCMBANKIN026943
Etcm Ingredient
Dodecahydropyrido [1,2-b]isoquinolin -6-one
Itcmdb Generated
ITX-INGREDIENT-14B0E8464479
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C13H21NO/c15-13-12-7-2-1-5-10(12)9-11-6-3-4-8-14(11)13/h10-12H,1-9H2
Mol Wt
207.317
Smiles
C1CCC2C(C1)CC3CCCCN3C2=O
Mol Log P
2.577600000000001
Version
v1,v2
In Ch Ikey
OLWPUTPKEBKCOC-UHFFFAOYSA-N
Ob Score
61.29161.2914647161.291465
Suppress
0
Num Hdonors
0
Drug Likeness
0.598
Num Hacceptors
1
Isomeric Smiles
C1CCC2C(C1)CC3CCCCN3C2=O
Molecule Weight
207.35
Canonical Smiles
C1CCC2C(C1)CC3CCCCN3C2=O
Herb Alias Names
Dodecahydropyrido[1,2-b]isoquinolin-6-oneOLWPUTPKEBKCOC-UHFFFAOYSA-NDodecahydro-6H-pyrido[1,2-b]isoquinolin-6-one #
Molecular Weight
207.160
Molecular Weight
207.31 g/mol
Molecular Formula
C13H21NO
Molecular Formula
C13H21NO
Molecular Formula
C13H21NO
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.418
Quantitative Estimate Of Drug Likeness（Qed）
0.598