Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 5Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20002
- Core Entity Id
- 25411
- Source Entity Count
- 1
- Preferred Name
- Gentianal
- Name En
- Pubchem Id
- 171304
- Smiles Canonical
- CC1C2=CNC(=O)C(=C2CCO1)C=O
- Molecular Formula
- C10H11NO3
- Molecular Weight
- 193.2020
- Inchikey
- SPQNWNGKRKIZFD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6H,2-3H2,1H3,(H,11,13)
- Isomeric Smiles
- CC1C2=CNC(=O)C(=C2CCO1)C=O
- Cas Id
- 53848-05-8
- Ob Score
- 73.3430
- Mol Logp
- 0.8211
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianal
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gentianal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentianal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentianal
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentianal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gentianal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
滇龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rigescent Gentian
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-methyl-6-oxo-1,3,4,7-tetrahydropyrano(3,4-c)pyridine-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
53848-05-8
Role
alias
Source
HERB_v2
Preferred
No
Name
53848-05-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10968622
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10968622
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滇龙胆DIAN LONG DANRigescent Gentian1-methyl-6-oxo-1,3,4,7-tetrahydropyrano(3,4-c)pyridine-5-carbaldehyde1-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde53848-05-86-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehydeDTXSID10968622
Cross References
Trusted external identifiers retained for this final record.
Cas
53848-05-8
Herb
HBIN027496
Npass
NPC210744
Tcmid
8293
Tcmsp
MOL000653MOL003142
Sym Map
SMIT03202
Pub Chem
171304
Tcmbank
TCMBANKIN038080
Etcm Ingredient
gentianal
Itcmdb Generated
ITX-INGREDIENT-A96E5E5F7FC9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6H,2-3H2,1H3,(H,11,13)
Mol Wt
193.2019999999999
Cas Id
53848-05-8
Mol Log P
0.8210999999999999
Version
v1,v2
In Ch Ikey
SPQNWNGKRKIZFD-UHFFFAOYSA-N
Ob Score
73.34373.3432245773.343225
Suppress
0
Tcm Name
滇龙胆
Tcm Name2
DIAN LONG DAN
Mol2 Path
/TCM_database/2007_3d_all/08294.mol2
Reference
2, 660
Num Hdonors
1
Tcm Name En
Rigescent Gentian
Drug Likeness
0.672
Num Hacceptors
3
Isomeric Smiles
CC1C2=CNC(=O)C(=C2CCO1)C=O
Molecule Weight
193.22
Canonical Smiles
CC1C2=CNC(=O)C(=C2CCO1)C=O
Herb Alias Names
53848-05-81-methyl-6-oxo-1,3,4,7-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde3,4,6,7-Tetrahydro-1-methyl-6-oxo-1H-pyrano(3,4-c)pyridine-5-carboxaldehyde1H-Pyrano(3,4-c)pyridine-5-carboxaldehyde, 3,4,6,7-tetrahydro-1-methyl-6-oxo-1-methyl-6-oxo-1,3,4,7-tetrahydropyrano(3,4-c)pyridine-5-carbaldehydeDTXSID109686226-Hydroxy-1-methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbaldehyde
Molecular Weight
193.070
Molecular Weight
193.2
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.672