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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20007
- Core Entity Id
- 25416
- Source Entity Count
- 1
- Preferred Name
- Gentianine
- Name En
- Gentianine
- Pubchem Id
- 354616
- Smiles Canonical
- C=CC1=CN=CC2=C1CCOC2=O
- Molecular Formula
- C10H9NO2
- Molecular Weight
- 175.1870
- Inchikey
- DFNZYFAJQPLJFI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
- Isomeric Smiles
- C=CC1=CN=CC2=C1CCOC2=O
- Cas Id
- Ob Score
- 54.6663
- Mol Logp
- 1.4375
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6060
- Polar Surface Area
- 39.1900
- Molecular Volume
- 138.2200
- Alogp
- 1.1610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gentianine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gentianine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gentianine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gentianine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
gentianine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1H-Pyrano(3,4-c)pyridin-1-one, 5-ethenyl-3,4-dihydro- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Pyrano[3,4-c]pyridin-1-one, 5-ethenyl-3,4-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-Hydroxyethyl)-5-vinylnicotinic lactone
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone
Role
alias
Source
TCMBank
Preferred
No
Name
4-27-00-02817 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
439-89-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
439-89-4
Role
alias
Source
HERB_v2
Preferred
No
Name
439-89-4
Role
alias
Source
TCMBank
Preferred
No
Name
5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-vinyl-3-hydro-4H-pyrano[3,4-c]pyridin-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L74P3
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS005266580
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0759
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0137011
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 0137011
Role
alias
Source
HERB_v2
Preferred
No
Name
Bio-0278
Role
alias
Source
TCMBank
Preferred
No
Name
C06525
Role
alias
Source
TCMBank
Preferred
No
Name
C2PD310UXB
Role
alias
Source
itcmdb_public
Preferred
No
Name
C2PD310UXB
Role
alias
Source
TCMBank
Preferred
No
Name
C2PD310UXB
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28981
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28981
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:28981
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erythricine
Role
alias
Source
TCMBank
Preferred
No
Name
FCH842303
Role
alias
Source
TCMBank
Preferred
No
Name
From Schultesia guianensis malme (Mata-Zombando)
Role
alias
Source
TCMBank
Preferred
No
Name
Gencianina
Role
alias
Source
TCMBank
Preferred
No
Name
Gentianine
Role
alias
Source
TCMBank
Preferred
No
Name
Gentiannine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gentiannine
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-3837896278
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-002-507-225
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-606848
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-606848
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC606848
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100479
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2216852
Role
alias
Source
TCMBank
Preferred
No
Name
ST023290
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-C2PD310UXB
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-C2PD310UXB
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-C2PD310UXB
Role
alias
Source
HERB_v2
Preferred
No
Name
W1062
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01530467
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1530467
Role
alias
Source
TCMBank
Preferred
No
Name
滇龙胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN LONG DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rigescent Gentian
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, 5-ethenyl-3,4-dihydro- (9CI)1H-Pyrano[3,4-c]pyridin-1-one, 5-ethenyl-3,4-dihydro-4-(2-Hydroxyethyl)-5-vinylnicotinic lactone4-(2-hydroxyethyl)-5-vinylnicotinic acid gamma-lactone4-27-00-02817 (Beilstein Handbook Reference)439-89-45-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-one5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-one5-vinyl-3,4-dihydropyrano[3,4-c]pyridin-1-one5-vinyl-3-hydro-4H-pyrano[3,4-c]pyridin-1-oneAC1L74P3AKOS005266580BB_NC-0759BRN 0137011Bio-0278C06525C2PD310UXBCHEBI:28981ErythricineFCH842303From Schultesia guianensis malme (Mata-Zombando)GencianinaGentiannineMCULE-3837896278MolPort-002-507-225NSC-606848NSC606848Q-100479SCHEMBL2216852ST023290UNII-C2PD310UXBW1062ZINC01530467ZINC1530467滇龙胆DIAN LONG DANRigescent Gentian
Cross References
Trusted external identifiers retained for this final record.
Cas
439-89-4
Hit
C0687
Herb
HBIN027501
Npass
NPC184054
Tcmid
8296
Tcmsp
MOL000648MOL008515
Sym Map
SMIT01430SMIT03198
Tcm Id
15629156301672022709227104121
Pub Chem
354616
Tcmbank
TCMBANKIN016694TCMBANKIN053040
Etcm Ingredient
Gentianine
Itcmdb Generated
ITX-INGREDIENT-0CD07C7F85E3ITX-INGREDIENT-21163C38274A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.52237
Jy
2.62984
Bic
0.79868
Cic
0.30769
Phi
1.94336
Sic
0.91684
Log D
1.161
Sc 0
13
Sc 1
14
Sc 2
19
Alog P
1.161
Chi 0
9.25914
Chi 1
6.32569
Chi 2
5.33512
In Ch I
InChI=1S/C10H9NO2/c1-2-7-5-11-6-9-8(7)3-4-13-10(9)12/h2,5-6H,1,3-4H2
Mol Wt
175.187
Pmi X
50.3737
Energy
21.93
Sc 3 C
4
Sc 3 P
26
Smiles
C=CC1=CN=CC2=C1CCOC2=O
Zagreb
66
Chi 3 C
0.67453
Chi 3 P
4.72001
Chi V 0
7.11708
Chi V 1
4.09114
Chi V 2
2.84488
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
1.77514
Mol Log P
1.4375
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
48.424
Chi 3 Ch
0
Dipole X
-1.21078
Dipole Y
-2.01391
Dipole Z
0.11094
Iac Mean
1.56176
In Ch Ikey
DFNZYFAJQPLJFI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
54.66634023
Suppress
1
Tcm Name
滇龙胆
Admet Bbb
-0.388
Chi V 3 C
0.28555
Chi V 3 P
2.11588
Es Sum D O
11.257
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
3
Hbd Count
0
Iac Total
34.3589
Jurs Rasa
0.6967
Jurs Rncg
0.30498
Jurs Rncs
6.47021
Jurs Rpcg
0.58998
Jurs Rpcs
4.98741
Jurs Rpsa
0.30329
Jurs Sasa
324.136
Jurs Tasa
225.827
Jurs Tpsa
98.309
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
50.5932
Shadow Xz
29.6403
Shadow Yz
21.9768
Shadow Nu
2.53391
Tcm Name2
DIAN LONG DAN
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3294.mol2
Reference
2, 4, 658, 660, 5501, 5507, 5508
Chi V 3 Ch
0
Dipole Mag
2.35246
Es Sum Aa N
3.947
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
4.89
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.13345
Kappa 2 Am
3.10614
Kappa 3 Am
1.27014
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
3.258
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.499
Es Sum Aas N
0
Es Sum D Ch2
3.671
Es Sum Dds N
0
Es Sum Ds Ch
1.712
Es Sum Dss C
-0.281
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
-101.449
Jurs Dpsa 3
39.7357
Jurs Fnsa 1
0.65649
Jurs Fnsa 2
-0.67099
Jurs Fnsa 3
-0.0995
Jurs Fpsa 1
0.3435
Jurs Fpsa 2
0.17149
Jurs Fpsa 3
0.02309
Jurs Pnsa 1
212.792
Jurs Pnsa 2
-217.49
Jurs Pnsa 3
-32.2504
Jurs Ppsa 1
111.344
Jurs Ppsa 3
7.48538
Jurs Wnsa 1
68.9737
Jurs Wnsa 2
-70.4963
Jurs Wnsa 3
-10.4535
Jurs Wpsa 1
36.0905
Jurs Wpsa 3
2.42628
Num Pi Bonds
0
Tcm Name En
Rigescent 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
1.209
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
1.161
Admet Ext Ppb
-3.7331
Drug Likeness
0.606
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
1
Es Count Dds N
0
Es Count Ds Ch
1
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
9
Num Ring Bonds
11
Organic Count
13
Rad Of Gyration
1.93851
Shadow Xyfrac
0.67182
Shadow Xzfrac
0.74215
Shadow Yzfrac
0.73947
Strain Energy
19.77
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
175.063
Molecular Sasa
347.776
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0598
Shadow Ylength
7.48591
Shadow Zlength
3.97006
Admet Bbb Level
2
Isomeric Smiles
C=CC1=CN=CC2=C1CCOC2=O
Molecular Savol
309.043
Molecule Weight
175.18|175.2
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.42371
Admet Solubility
-2.199
Canonical Smiles
C=CC1=CN=CC2=C1CCOC2=O
Herb Alias Names
439-89-4Gentiannine5-ethenyl-3,4-dihydropyrano[3,4-c]pyridin-1-oneUNII-C2PD310UXBC2PD310UXB5-ethenyl-3,4-dihydro-1H-pyrano[3,4-c]pyridin-1-oneNSC-606848BRN 0137011CHEBI:28981
Minimized Energy
2.16
Molecular Weight
175.060
Molecular Volume
138.22
Molecular Weight
175.18 g/mol
Molecule Formula
C10H9NO2
Num Macro Chains
0
Molecular Formula
C10H9NO2
Molecular Formula
C10H9NO2
Molecular Formula
C10H9NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1430.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
63.7469
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.232
Admet Ext Hepatotoxic
-6.36205
Admet Unknown Alog P98
0
Molecular Surface Area
180.26
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.183
Admet Ext Ppb Applicability#Md
12.7671
Fda Maximum Daily Dose (Fdamdd)
0.303
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.7724
Admet Ext Ppb Applicability#Mdpvalue
0.012048
Molecular Fractional Polar Surface Area
0.217
Admet Ext Hepatotoxic Applicability#Md
12.8403
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000004
Quantitative Estimate Of Drug Likeness（Qed）
0.606