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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19999
- Core Entity Id
- 25407
- Source Entity Count
- 1
- Preferred Name
- Gentianadine
- Name En
- Pubchem Id
- 442532
- Smiles Canonical
- C1COC(=O)C2=C1C=CN=C2
- Molecular Formula
- C8H7NO2
- Molecular Weight
- 149.1490
- Inchikey
- SIIDHCZFMSEKDS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2
- Isomeric Smiles
- C1COC(=O)C2=C1C=CN=C2
- Cas Id
- Ob Score
- Mol Logp
- 0.7945
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5120
- Polar Surface Area
- 39.1900
- Molecular Volume
- 115.5900
- Alogp
- 0.6090
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianadine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentianadine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gentianadine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gentianadine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H,3H,4H-Pyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1H,3H,4H-Pyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-Dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6790-32-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6790-32-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D0Z
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D0Z
Role
alias
Source
HERB_v2
Preferred
No
Name
C09957
Role
alias
Source
HERB_v2
Preferred
No
Name
C09957
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:5314
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:5314
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL798279
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL798279
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN798279
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN798279
Role
alias
Source
itcmdb_public
Preferred
No
Name
奥氏龙胆; 奥列格龙胆; 土耳其斯坦龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AO SHI LONG DAN; AO LIE GE LONG DAN; TU ER QI SI TAN LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Olivier Gentian*; Olga Gentian*; Turkestan Gentian*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1H,3H,4H-Pyrano[3,4-c]pyridin-1-one3,4-Dihydro-1H-pyrano[3,4-c]pyridin-1-one3,4-dihydropyrano[3,4-c]pyridin-1-one6790-32-5AC1L9D0ZC09957CHEBI:5314SCHEMBL798279SureCN798279奥氏龙胆; 奥列格龙胆; 土耳其斯坦龙胆AO SHI LONG DAN; AO LIE GE LONG DAN; TU ER QI SI TAN LONG DANOlivier Gentian*; Olga Gentian*; Turkestan Gentian*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027493
Npass
NPC101506
Tcmid
8291
Tcm Id
4123
Pub Chem
442532
Tcmbank
TCMBANKIN032143TCMBANKIN053036
Etcm Ingredient
Gentianadine
Itcmdb Generated
ITX-INGREDIENT-AC1B574B7C5EITX-INGREDIENT-A51815530C4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.91397
Jx
2.42987
Jy
2.55331
Bic
0.72849
Cic
0.54545
Phi
1.43483
Sic
0.84232
Log D
0.609
Sc 0
11
Sc 1
12
Sc 2
16
Alog P
0.609
Chi 0
7.68179
Chi 1
5.37701
Chi 2
4.61657
In Ch I
InChI=1S/C8H7NO2/c10-8-7-5-9-3-1-6(7)2-4-11-8/h1,3,5H,2,4H2
Mol Wt
149.149
Pmi X
35.8676
Energy
22.65
Sc 3 C
3
Sc 3 P
21
Smiles
C1COC(=O)C2=C1C=CN=C2
Zagreb
56
Chi 3 C
0.53845
Chi 3 P
3.93315
Chi V 0
5.90997
Chi V 1
3.47755
Chi V 2
2.41874
Kappa 1
7.63888
Kappa 2
3.16406
Kappa 3
1.45124
Mol Log P
0.7945
Sc 3 Ch
0
Alog P Mr
38.737
Chi 3 Ch
0
Dipole X
-1.28805
Dipole Y
-0.02438
Dipole Z
0.08556
Iac Mean
1.63373
In Ch Ikey
SIIDHCZFMSEKDS-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
奥氏龙胆;
奥列格龙胆;
土耳其斯坦龙胆
Admet Bbb
-0.559
Chi V 3 C
0.21589
Chi V 3 P
1.73584
Es Sum D O
11.023
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
3
Hbd Count
0
Iac Total
29.4072
Jurs Rasa
0.65661
Jurs Rncg
0.34339
Jurs Rncs
6.99077
Jurs Rpcg
0.59945
Jurs Rpcs
5.50177
Jurs Rpsa
0.34338
Jurs Sasa
286.544
Jurs Tasa
188.149
Jurs Tpsa
98.3951
Num Atoms
11
Num Bonds
12
Num Rings
2
Shadow Xy
41.7035
Shadow Xz
24.4089
Shadow Yz
20.6878
Shadow Nu
2.0689
Tcm Name2
AO SHI LONG DAN;
AO LIE GE LONG DAN;
TU ER QI SI TAN LONG DAN
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/3290.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
1.29111
Es Sum Aa N
3.847
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
4.825
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.48769
Kappa 2 Am
2.43279
Kappa 3 Am
1.03157
Num Hdonors
0
Num Chains
1
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
5.101
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.648
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.251
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-33.9076
Jurs Dpsa 3
33.7708
Jurs Fnsa 1
0.55916
Jurs Fnsa 2
-0.50759
Jurs Fnsa 3
-0.09019
Jurs Fpsa 1
0.44083
Jurs Fpsa 2
0.21658
Jurs Fpsa 3
0.02766
Jurs Pnsa 1
160.226
Jurs Pnsa 2
-145.445
Jurs Pnsa 3
-25.8428
Jurs Ppsa 1
126.318
Jurs Ppsa 3
7.928
Jurs Wnsa 1
45.9118
Jurs Wnsa 2
-41.6763
Jurs Wnsa 3
-7.40511
Jurs Wpsa 1
36.1957
Jurs Wpsa 3
2.27172
Num Pi Bonds
0
Tcm Name En
Olivier Gentian*;
Olga Gentian*;
Turkestan Gentian*
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
1.304
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
0.609
Admet Ext Ppb
-4.41994
Drug Likeness
0.512
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
0
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
7
Num Ring Bonds
11
Organic Count
11
Rad Of Gyration
1.78388
Shadow Xyfrac
0.7037
Shadow Xzfrac
0.74047
Shadow Yzfrac
0.72222
Strain Energy
19.76
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
149.048
Molecular Sasa
310.929
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.25827
Shadow Ylength
7.17619
Shadow Zlength
3.99161
Admet Bbb Level
3
Isomeric Smiles
C1COC(=O)C2=C1C=CN=C2
Molecular Savol
275.912
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.85533
Admet Solubility
-1.629
Canonical Smiles
C1COC(=O)C2=C1C=CN=C2
Herb Alias Names
6790-32-53,4-dihydropyrano[3,4-c]pyridin-1-one1H,3H,4H-Pyrano[3,4-c]pyridin-1-oneC09957AC1L9D0Z3,4-Dihydro-1H-pyrano[3,4-c]pyridin-1-oneSureCN798279SCHEMBL798279CHEBI:5314
Minimized Energy
2.89
Molecular Weight
149.050
Molecular Volume
115.59
Molecular Weight
149.15 g/mol
Num Macro Chains
0
Molecular Formula
C8H7NO2
Molecular Formula
C8H7NO2
Molecular Formula
C8H7NO2
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.361
Admet Ext Hepatotoxic
-3.78848
Admet Unknown Alog P98
0
Molecular Surface Area
147.98
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
0.205
Admet Ext Ppb Applicability#Md
11.843
Fda Maximum Daily Dose (Fdamdd)
0.087
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.9879
Admet Ext Ppb Applicability#Mdpvalue
0.132337
Molecular Fractional Polar Surface Area
0.264
Admet Ext Hepatotoxic Applicability#Md
12.193
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.512