Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20008
- Core Entity Id
- 25417
- Source Entity Count
- 1
- Preferred Name
- Gentianol
- Name En
- Pubchem Id
- 5317557
- Smiles Canonical
- CC1C2=C(CCO1)C(C(=O)N=C2)C=O
- Molecular Formula
- C10H11NO3
- Molecular Weight
- 193.2020
- Inchikey
- MBYZKNWOAOHALV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6,9H,2-3H2,1H3
- Isomeric Smiles
- CC1C2=C(CCO1)C(C(=O)N=C2)C=O
- Cas Id
- Ob Score
- 54.4050
- Mol Logp
- 0.5179
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentianol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentianol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentianol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentianol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-methyl-6-oxo-1,3,4,5-tetrahydropyrano[3,4-c]pyridine-5-carbaldehyde
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVSL
Role
alias
Source
TCMBank
Preferred
No
Name
gentianol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-methyl-6-oxo-1,3,4,5-tetrahydropyrano[3,4-c]pyridine-5-carbaldehydeAC1NSVSL
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027502
Npass
NPC255885
Tcmid
31018
Tcmsp
MOL003165
Sym Map
SMIT05291SMIT19202
Pub Chem
5317557
Tcmbank
TCMBANKIN023580
Etcm Ingredient
Gentianol
Itcmdb Generated
ITX-INGREDIENT-67A1FAE2778F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H11NO3/c1-6-8-4-11-10(13)9(5-12)7(8)2-3-14-6/h4-6,9H,2-3H2,1H3
Mol Wt
193.202
Smiles
CC1C2=C(CCO1)C(C(=O)N=C2)C=O
Mol Log P
0.5179
Version
v1,v2
In Ch Ikey
MBYZKNWOAOHALV-UHFFFAOYSA-N
Ob Score
54.40554.40514854.40514849
Suppress
1
Num Hdonors
0
Drug Likeness
0.45
Num Hacceptors
3
Isomeric Smiles
CC1C2=C(CCO1)C(C(=O)N=C2)C=O
Molecule Weight
193.22
Canonical Smiles
CC1C2=C(CCO1)C(C(=O)N=C2)C=O
Molecular Weight
193.070
Molecular Weight
193.22
Molecular Formula
C10H11NO3
Molecular Formula
C10H11NO3
Num Rotatable Bonds
1
Link Ingredient Id
5291.0
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.672