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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20659
- Core Entity Id
- 26144
- Source Entity Count
- 1
- Preferred Name
- Goshuyuamideii
- Name En
- Pubchem Id
- 5317828
- Smiles Canonical
- CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43
- Molecular Formula
- C19H17N3O2
- Molecular Weight
- 319.3640
- Inchikey
- ABJKRFDXAMKDAI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H17N3O2/c1-21-17-9-5-3-7-15(17)18(23)22(19(21)24)11-10-13-12-20-16-8-4-2-6-14(13)16/h2-9,12,20H,10-11H2,1H3
- Isomeric Smiles
- CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43
- Cas Id
- Ob Score
- 69.1100
- Mol Logp
- 2.4242
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6300
- Polar Surface Area
- 56.4100
- Molecular Volume
- 240.7800
- Alogp
- 3.1740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Goshuyuamide-II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Goshuyuamide-Ii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
GoshuyuamideII
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Goshuyuamideii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Goshuyuamideii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
吴茱萸
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WU ZHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Medicinal Evodia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Goshuyuamide-II吴茱萸WU ZHU YUMedicinal Evodia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028337HBIN028338
Npass
NPC290859
Tcmid
25636256378957
Tcmsp
MOL004019
Sym Map
SMIT02449SMIT02546SMIT02563SMIT06006
Tcm Id
16067391319327
Pub Chem
5317828
Tcmbank
TCMBANKIN007062TCMBANKIN019211TCMBANKIN061298
Etcm Ingredient
Goshuyuamide-II
Itcmdb Generated
ITX-INGREDIENT-767C6E6A16D1ITX-INGREDIENT-F5F457DED628ITX-INGREDIENT-99F0CA434331
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.77205
Jx
1.55729
Jy
1.62211
Bic
0.72407
Cic
0.8129
Phi
3.34091
Sic
0.8227
Log D
3.174
Sc 0
24
Sc 1
27
Sc 2
39
Alog P
3.174
Chi 0
16.6814
Chi 1
11.6647
Chi 2
10.4765
In Ch I
InChI=1S/C19H17N3O2/c1-21-17-9-5-3-7-15(17)18(23)22(19(21)24)11-10-13-12-20-16-8-4-2-6-14(13)16/h2-9,12,20H,10-11H2,1H3
Mol Wt
319.364
Pmi X
102.652
Energy
55.02
Sc 3 C
9
Sc 3 P
56
Smiles
c1([H])c([H])c(c(C([H])([H])C([H])([H])N2C(=O)c(c([H])c([H])c([H])c3[H])c3N(C([H])([H])[H])C2=O)c([H])n4[H])c4c([H])c1[H]
Zagreb
132
Chi 3 C
1.45501
Chi 3 P
9.75799
Chi V 0
13.3213
Chi V 1
7.90172
Chi V 2
5.92502
Kappa 1
17.4156
Kappa 2
7.31886
Kappa 3
3.24107
Mol Log P
2.424200000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
91.744
Chi 3 Ch
0
Dipole X
-1.911
Dipole Y
7.89031
Dipole Z
-0.00248
Iac Mean
1.52944
In Ch Ikey
ABJKRFDXAMKDAI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
69.11
Suppress
1
Tcm Name
吴茱萸
Admet Bbb
0.097
Chi V 3 C
0.66044
Chi V 3 P
4.53846
Es Sum D O
25.211
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
2
Hbd Count
1
Iac Total
62.7073
Jurs Rasa
0.77545
Jurs Rncg
0.15507
Jurs Rncs
5.68254
Jurs Rpcg
0.42363
Jurs Rpcs
4.19504
Jurs Rpsa
0.22454
Jurs Sasa
505.816
Jurs Tasa
392.239
Jurs Tpsa
113.578
Num Atoms
24
Num Bonds
27
Num Rings
4
Shadow Xy
91.9007
Shadow Xz
46.3557
Shadow Yz
23.3447
Shadow Nu
4.76213
Tcm Name2
WU ZHU YU
V Adj Equ
258.546
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/08958.mol2
Reference
2, 877
Chi V 3 Ch
0
Dipole Mag
8.11843
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5084
Kappa 2 Am
5.52661
Kappa 3 Am
2.29055
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
17.174
Es Sum Aa Nh
3.223
Es Sum Aaa C
2.189
Es Sum Aas C
2.335
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.508
Es Sum S Ch3
1.7
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.857
Jurs Dpsa 1
-292.79
Jurs Dpsa 3
46.4309
Jurs Fnsa 1
0.78942
Jurs Fnsa 2
-1.37997
Jurs Fnsa 3
-0.07754
Jurs Fpsa 1
0.21057
Jurs Fpsa 2
0.15614
Jurs Fpsa 3
0.01426
Jurs Pnsa 1
399.303
Jurs Pnsa 2
-698.011
Jurs Pnsa 3
-39.2174
Jurs Ppsa 1
106.513
Jurs Ppsa 3
7.21351
Jurs Wnsa 1
201.974
Jurs Wnsa 2
-353.066
Jurs Wnsa 3
-19.8368
Jurs Wpsa 1
53.8761
Jurs Wpsa 3
3.64871
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia
Admet Psa 2 D
56.361
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.981
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
5
Num H Donors
1
Admet Alog P98
3.699
Admet Ext Ppb
-2.03185
Drug Likeness
0.63
Es Count Aa Ch
9
Es Count Aa Nh
1
Es Count Aaa C
2
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
2
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
21
Organic Count
24
Rad Of Gyration
4.13846
Shadow Xyfrac
0.65548
Shadow Xzfrac
0.8401
Shadow Yzfrac
0.79292
Strain Energy
34.5
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
319.132
Molecular Sasa
512.104
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.21
Shadow Ylength
8.64907
Shadow Zlength
3.40394
Admet Bbb Level
1
Isomeric Smiles
CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43
Molecular Savol
453.208
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.64491
Admet Solubility
-5.379
Canonical Smiles
CN1C2=CC=CC=C2C(=O)N(C1=O)CCC3=CNC4=CC=CC=C43
Minimized Energy
20.52
Molecular Weight
319.130
Molecular Volume
240.78
Molecular Weight
319.357
Molecule Formula
C19H17N3O2|C19H19N3O
Num Macro Chains
0
Molecular Formula
C19H17N3O2
Molecular Formula
C19H17N3O2
Molecular Formula
C19H17N3O2
Num Rotatable Bonds
3
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
24
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2449.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
81.9008
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.035
Admet Ext Hepatotoxic
-1.91694
Admet Unknown Alog P98
0
Molecular Surface Area
320.87
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
56.41
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.159
Admet Ext Ppb Applicability#Md
13.117
Fda Maximum Daily Dose (Fdamdd)
0.473
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.0445
Admet Ext Ppb Applicability#Mdpvalue
0.003731
Molecular Fractional Polar Surface Area
0.175
Admet Ext Hepatotoxic Applicability#Md
11.7047
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000521
Quantitative Estimate Of Drug Likeness（Qed）
0.630