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: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20006
- Core Entity Id
- 25415
- Source Entity Count
- 1
- Preferred Name
- Gentianidine
- Name En
- Pubchem Id
- 362908
- Smiles Canonical
- CC1=CC2=C(C=N1)C(=O)OCC2
- Molecular Formula
- C9H9NO2
- Molecular Weight
- 163.1760
- Inchikey
- KFJQLAOTTSPBMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3
- Isomeric Smiles
- CC1=CC2=C(C=N1)C(=O)OCC2
- Cas Id
- 110640
- Ob Score
- 54.4450
- Mol Logp
- 1.1029
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5380
- Polar Surface Area
- 39.1900
- Molecular Volume
- 133.4200
- Alogp
- 0.8920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gentianidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentianidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentianidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentianidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-6-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-6-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Pyrano[3,4-c]pyridin-1-one,3,4-dihydro-6-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2202-12-2
Role
alias
Source
HERB_v2
Preferred
No
Name
2202-12-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
2202/12/2
Role
alias
Source
TCMBank
Preferred
No
Name
35G857GZ2P
Role
alias
Source
HERB_v2
Preferred
No
Name
35G857GZ2P
Role
alias
Source
TCMBank
Preferred
No
Name
35G857GZ2P
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methyl-3,4-dihydropyrano[4,3-d]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L7LLL
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6HRN
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS132749
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006327911
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL2007415
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4E8297
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90176485
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0730301
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_008704
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-627383
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC627383
Role
alias
Source
TCMBank
Preferred
No
Name
NSC627383
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4075386
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-35G857GZ2P
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-35G857GZ2P
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-35G857GZ2P
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC1618969
Role
alias
Source
TCMBank
Preferred
No
Name
gentianidine
Role
alias
Source
TCMBank
Preferred
No
Name
滇龙胆;秦艽;睡菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN LONG DAN;QIN JIAO;SHUI CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rigescent Gentian;Largeleaf Gentian;Bogbean
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-6-methyl-1H-Pyrano[3,4-c]pyridin-1-one,3,4-dihydro-6-methyl-2202-12-22202/12/235G857GZ2P6-Methyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one6-Methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one6-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one6-methyl-3,4-dihydropyrano[4,3-d]pyridin-1-oneAC1L7LLLAC1Q6HRNAIDS132749AKOS006327911CHEMBL2007415CTK4E8297DTXSID90176485FT-0730301NCI60_008704NSC-627383NSC627383SCHEMBL4075386UNII-35G857GZ2PZINC1618969滇龙胆;秦艽;睡菜DIAN LONG DAN;QIN JIAO;SHUI CAIRigescent Gentian;Largeleaf Gentian;Bogbean
Cross References
Trusted external identifiers retained for this final record.
Cas
2202-12-2
Herb
HBIN027500
Npass
NPC249614
Tcmid
8295
Tcmsp
MOL000645
Sym Map
SMIT03195SMIT15519
Tcm Id
4122
Pub Chem
362908
Tcmbank
TCMBANKIN032183TCMBANKIN053039
Etcm Ingredient
Gentianidine
Itcmdb Generated
ITX-INGREDIENT-699BF09DEF3AITX-INGREDIENT-14C3D10F0D12
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.44146
Jy
2.55566
Bic
0.79551
Cic
0.33333
Phi
1.65793
Sic
0.90701
Log D
0.892
Sc 0
12
Sc 1
13
Sc 2
18
Alog P
0.892
Chi 0
8.55204
Chi 1
5.77085
Chi 2
5.25034
In Ch I
InChI=1S/C9H9NO2/c1-6-4-7-2-3-12-9(11)8(7)5-10-6/h4-5H,2-3H2,1H3
Mol Wt
163.176
Pmi X
36.4925
Cas Id
110640
Energy
22.34
Sc 3 C
4
Sc 3 P
23
Smiles
CC1=CC2=C(C=N1)C(=O)OCC2
Zagreb
62
Chi 3 C
0.82712
Chi 3 P
4.26869
Chi V 0
6.83262
Chi V 1
3.8983
Chi V 2
2.86875
Kappa 1
8.59171
Kappa 2
3.39506
Kappa 3
1.70132
Mol Log P
1.10292
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.329
Chi 3 Ch
0
Dipole X
-1.33008
Dipole Y
-0.10106
Dipole Z
0.08755
Iac Mean
1.58
In Ch Ikey
KFJQLAOTTSPBMT-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.44554.4452554.44525046
Suppress
1
Tcm Name
滇龙胆;秦艽;睡菜
Admet Bbb
-0.472
Chi V 3 C
0.34499
Chi V 3 P
1.95082
Es Sum D O
11.134
Es Sum T N
0
E Adj Equ
126.279
E Adj Mag
186.117
Hba Count
3
Hbd Count
0
Iac Total
33.18
Jurs Rasa
0.6937
Jurs Rncg
0.33749
Jurs Rncs
6.94299
Jurs Rpcg
0.58652
Jurs Rpcs
5.38309
Jurs Rpsa
0.30629
Jurs Sasa
312.657
Jurs Tasa
216.891
Jurs Tpsa
95.7661
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.3394
Shadow Xz
28.9041
Shadow Yz
20.6408
Shadow Nu
2.43686
Tcm Name2
DIAN LONG DAN;QIN JIAO;SHUI CAI
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/3293.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.33677
Es Sum Aa N
4.042
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
4.865
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.43029
Kappa 2 Am
2.67758
Kappa 3 Am
1.2643
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.529
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.619
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.247
Es Sum S Ch3
1.916
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-124.266
Jurs Dpsa 3
33.4282
Jurs Fnsa 1
0.69872
Jurs Fnsa 2
-0.64536
Jurs Fnsa 3
-0.08411
Jurs Fpsa 1
0.30127
Jurs Fpsa 2
0.15128
Jurs Fpsa 3
0.0228
Jurs Pnsa 1
218.461
Jurs Pnsa 2
-201.774
Jurs Pnsa 3
-26.2965
Jurs Ppsa 1
94.1952
Jurs Ppsa 3
7.13168
Jurs Wnsa 1
68.3034
Jurs Wnsa 2
-63.0861
Jurs Wnsa 3
-8.22179
Jurs Wpsa 1
29.4508
Jurs Wpsa 3
2.22976
Num Pi Bonds
0
Tcm Name En
Rigescent Gentian;Largeleaf Gentian;Bogbean
Admet Psa 2 D
37.491
Es Count Aa N
1
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.305
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
0.892
Admet Ext Ppb
-2.7414
Drug Likeness
0.538
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
11
Organic Count
12
Rad Of Gyration
1.83244
Shadow Xyfrac
0.67176
Shadow Xzfrac
0.74285
Shadow Yzfrac
0.72916
Strain Energy
19.7
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
163.063
Molecular Sasa
330.424
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.73739
Shadow Ylength
7.08415
Shadow Zlength
3.99587
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C=N1)C(=O)OCC2
Molecular Savol
291.825
Molecule Weight
163.19
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.19789
Admet Solubility
-1.99
Canonical Smiles
CC1=CC2=C(C=N1)C(=O)OCC2
Herb Alias Names
2202-12-26-methyl-3,4-dihydropyrano[3,4-c]pyridin-1-one35G857GZ2PUNII-35G857GZ2PNSC627383NSC-6273836-Methyl-3,4-dihydro-1H-pyrano(3,4-c)pyridin-1-one6-Methyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one1H-Pyrano(3,4-c)pyridin-1-one, 3,4-dihydro-6-methyl-
Minimized Energy
2.64
Molecular Weight
163.060
Molecular Volume
133.42
Molecular Weight
163.17 g/mol
Molecule Formula
C9H9NO2
Num Macro Chains
0
Molecular Formula
C9H9NO2
Molecular Formula
C9H9NO2
Molecular Formula
C9H9NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
3195.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
63.7469
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-1.82
Admet Ext Hepatotoxic
-5.40054
Admet Unknown Alog P98
0
Molecular Surface Area
168.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
39.19
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
11.8163
Fda Maximum Daily Dose (Fdamdd)
0.483
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.8532
Admet Ext Ppb Applicability#Mdpvalue
0.139685
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
11.4563
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00043
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001315
Quantitative Estimate Of Drug Likeness（Qed）
0.538