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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20001
- Core Entity Id
- 25409
- Source Entity Count
- 1
- Preferred Name
- Gentianaine
- Name En
- Pubchem Id
- 135438604
- Smiles Canonical
- C1COC(=O)C(=C1O)C=N
- Molecular Formula
- C6H7NO3
- Molecular Weight
- 141.1260
- Inchikey
- WWQPRLOVRQRACU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3,7-8H,1-2H2
- Isomeric Smiles
- C1COC(=O)C(=C1O)C=N
- Cas Id
- Ob Score
- Mol Logp
- 0.3950
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4100
- Polar Surface Area
- 69.3900
- Molecular Volume
- 105.9800
- Alogp
- -1.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianaine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentianaine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gentianaine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
22108-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
22108-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Pyran-2,4(3H)-dione, 3-(aminomethylene)dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Pyran-2,4(3H)-dione, 3-(aminomethylene)dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(aminomethylidene)oxane-2,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(aminomethylidene)oxane-2,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYN7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQYN7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS005395139
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS005395139
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5315
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5315
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80944751
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80944751
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-002-944-725
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-002-944-725
Role
alias
Source
itcmdb_public
Preferred
No
Name
STK092746
Role
alias
Source
HERB_v2
Preferred
No
Name
STK092746
Role
alias
Source
itcmdb_public
Preferred
No
Name
奥氏龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO SHI LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Olivier Gentian*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
22108-77-62H-Pyran-2,4(3H)-dione, 3-(aminomethylene)dihydro-3-(aminomethylidene)oxane-2,4-dioneAC1NQYN7AKOS005395139CHEBI:5315DTXSID80944751MolPort-002-944-725STK092746奥氏龙胆AO SHI LONG DANOlivier Gentian*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027495
Tcmid
8292
Pub Chem
135438604
Tcmbank
TCMBANKIN023420TCMBANKIN053037
Itcmdb Generated
ITX-INGREDIENT-24D24CA98319
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.72192
Jx
2.68188
Jy
2.87708
Bic
0.73556
Cic
0.59999
Phi
1.8193
Sic
0.81938
Log D
-1.932
Sc 0
10
Sc 1
10
Sc 2
13
Alog P
-1.168
Chi 0
7.56047
Chi 1
4.75321
Chi 2
3.95757
In Ch I
InChI=1S/C6H7NO3/c7-3-4-5(8)1-2-10-6(4)9/h3,7-8H,1-2H2
Mol Wt
141.126
Pmi X
41.1518
Energy
10.81
Sc 3 C
3
Sc 3 P
16
Smiles
C1COC(=O)C(=C1O)C=N
Zagreb
46
Chi 3 C
0.60748
Chi 3 P
3.25214
Chi V 0
5.29365
Chi V 1
2.8766
Chi V 2
1.88943
Kappa 1
8.1
Kappa 2
3.40828
Kappa 3
1.75
Mol Log P
0.39497
Sc 3 Ch
0
Alog P Mr
33.461
Chi 3 Ch
0
Dipole X
-3.40101
Dipole Y
-1.63298
Dipole Z
0.02747
Iac Mean
1.73945
In Ch Ikey
WWQPRLOVRQRACU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
奥氏龙胆
Admet Bbb
-1.624
Chi V 3 C
0.186
Chi V 3 P
1.24926
Es Sum D O
21.43
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
3
Hbd Count
1
Iac Total
29.5707
Jurs Rasa
0.43112
Jurs Rncg
0.26348
Jurs Rncs
5.53345
Jurs Rpcg
0.44463
Jurs Rpcs
4.1882
Jurs Rpsa
0.56887
Jurs Sasa
276.189
Jurs Tasa
119.072
Jurs Tpsa
157.117
Num Atoms
10
Num Bonds
10
Num Rings
1
Shadow Xy
38.9528
Shadow Xz
23.445
Shadow Yz
20.0385
Shadow Nu
2.0403
Tcm Name2
AO SHI LONG DAN
V Adj Equ
72.1928
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/3291.mol2
Reference
6, 658, 660
Chi V 3 Ch
0
Dipole Mag
3.77282
Es Sum Aa N
0
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
4.543
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.95312
Kappa 2 Am
2.61652
Kappa 3 Am
1.24067
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.989
Es Sum Dss C
-0.886
Es Sum S Ch3
0
Es Sum S Nh2
5
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-77.6549
Jurs Dpsa 3
51.8232
Jurs Fnsa 1
0.64058
Jurs Fnsa 2
-0.75734
Jurs Fnsa 3
-0.15712
Jurs Fpsa 1
0.35941
Jurs Fpsa 2
0.2403
Jurs Fpsa 3
0.03052
Jurs Pnsa 1
176.922
Jurs Pnsa 2
-209.168
Jurs Pnsa 3
-43.3922
Jurs Ppsa 1
99.2673
Jurs Ppsa 3
8.43104
Jurs Wnsa 1
48.864
Jurs Wnsa 2
-57.77
Jurs Wnsa 3
-11.9845
Jurs Wpsa 1
27.4166
Jurs Wpsa 3
2.32856
Num Pi Bonds
0
Tcm Name En
Olivier Gentian*
Admet Psa 2 D
70.071
Es Count Aa N
0
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
0.42
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
4
Num H Donors
1
Admet Alog P98
-1.168
Admet Ext Ppb
-7.40114
Drug Likeness
0.41
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
6
Organic Count
10
Rad Of Gyration
1.60805
Shadow Xyfrac
0.6775
Shadow Xzfrac
0.72682
Shadow Yzfrac
0.71111
Strain Energy
8.52
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
141.043
Molecular Sasa
296.962
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.11254
Shadow Ylength
7.08708
Shadow Zlength
3.97613
Admet Bbb Level
3
Isomeric Smiles
C1COC(=O)C(=C1O)C=N
Molecular Savol
262.202
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.8008
Admet Solubility
0.07
Canonical Smiles
C1COC(=O)C(=C1O)C=N
Herb Alias Names
22108-77-6STK092746AKOS0053951392H-Pyran-2,4(3H)-dione, 3-(aminomethylene)dihydro-AC1NQYN73-(aminomethylidene)oxane-2,4-dioneCHEBI:5315DTXSID80944751MolPort-002-944-725
Minimized Energy
2.29
Molecular Volume
105.98
Molecular Weight
141.12 g/mol
Num Macro Chains
0
Molecular Formula
C6H7NO3
Molecular Formula
C6H7NO3
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
128.892
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-0.467
Admet Ext Hepatotoxic
-0.693934
Admet Unknown Alog P98
0
Molecular Surface Area
145.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.39
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.434
Admet Ext Ppb Applicability#Md
11.2256
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0933
Admet Ext Ppb Applicability#Mdpvalue
0.371869
Molecular Fractional Polar Surface Area
0.477
Admet Ext Hepatotoxic Applicability#Md
7.52038
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000244
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.969259