Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20005
- Core Entity Id
- 25414
- Source Entity Count
- 1
- Preferred Name
- Gentianamine
- Name En
- Gentianamine
- Pubchem Id
- 442535
- Smiles Canonical
- C=CC1=CN=CC2=C1C(COC2=O)CO
- Molecular Formula
- C11H11NO3
- Molecular Weight
- 205.2130
- Inchikey
- PGWRAJMYNMYBFM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2
- Isomeric Smiles
- C=CC1=CN=CC2=C1C(COC2=O)CO
- Cas Id
- Ob Score
- Mol Logp
- 0.9709
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7310
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentianamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentianamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
gentianamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22952-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
22952-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D15
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D15
Role
alias
Source
HERB_v2
Preferred
No
Name
C09961
Role
alias
Source
HERB_v2
Preferred
No
Name
C09961
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5316
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5316
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331866
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00331866
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27106715
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27106715
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22952-54-14-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one5-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-oneAC1L9D15C09961CHEBI:5316DTXSID00331866Q27106715
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027499
Npass
NPC14739
Tcmid
8294
Pub Chem
442535
Tcmbank
TCMBANKIN011429
Etcm Ingredient
Gentianamine
Itcmdb Generated
ITX-INGREDIENT-27728DF80D67
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C11H11NO3/c1-2-7-3-12-4-9-10(7)8(5-13)6-15-11(9)14/h2-4,8,13H,1,5-6H2
Mol Wt
205.2129999999999
Smiles
C=CC1=CN=CC2=C1C(COC2=O)CO
Mol Log P
0.9708999999999999
In Ch Ikey
PGWRAJMYNMYBFM-UHFFFAOYSA-N
Num Hdonors
1
Drug Likeness
0.731
Num Hacceptors
4
Isomeric Smiles
C=CC1=CN=CC2=C1C(COC2=O)CO
Canonical Smiles
C=CC1=CN=CC2=C1C(COC2=O)CO
Herb Alias Names
22952-54-1C099615-ethenyl-4-(hydroxymethyl)-3,4-dihydropyrano[3,4-c]pyridin-1-oneAC1L9D15CHEBI:5316DTXSID00331866Q271067154-(hydroxymethyl)-5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Molecular Weight
205.070
Molecular Weight
205.21 g/mol
Molecular Formula
C11H11NO3
Molecular Formula
C11H11NO3
Molecular Formula
C11H11NO3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.320
Quantitative Estimate Of Drug Likeness（Qed）
0.731