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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36252
- Core Entity Id
- 43488
- Source Entity Count
- 1
- Preferred Name
- Vachellin
- Name En
- Pubchem Id
- 5315155
- Smiles Canonical
- CC1=CNC(=O)NC=CC(=O)NNC1=O
- Molecular Formula
- C8H10N4O3
- Molecular Weight
- 210.1930
- Inchikey
- AKJFPUWLIOMTOR-LDIADDGTSA-N
- Inchi
- InChI=1S/C8H10N4O3/c1-5-4-10-8(15)9-3-2-6(13)11-12-7(5)14/h2-4H,1H3,(H,11,13)(H,12,14)(H2,9,10,15)/b3-2-,5-4-
- Isomeric Smiles
- C/C/1=C/NC(=O)N/C=C\C(=O)NNC1=O
- Cas Id
- Ob Score
- Mol Logp
- -1.1359
- Num H Donors
- 4
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4070
- Polar Surface Area
- 99.3300
- Molecular Volume
- 153.3200
- Alogp
- -1.9720
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Vachellin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vachellin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
vachellin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-methyl-1,2,6,8-tetraazacycloundeca-4,9-diene-3,7,11-trione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methyl-1,2,6,8-tetraazacycloundeca-4,9-diene-3,7,11-trione
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14060970
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14060970
Role
alias
Source
HERB_v2
Preferred
No
Name
瓦斯马尾藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
WA SHI MA WEI ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Vachelli Gulfweed*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-methyl-1,2,6,8-tetraazacycloundeca-4,9-diene-3,7,11-trioneSCHEMBL14060970瓦斯马尾藻WA SHI MA WEI ZAOVachelli Gulfweed*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047680
Npass
NPC286042
Tcmid
22291
Pub Chem
5315155
Tcmbank
TCMBANKIN001210TCMBANKIN054366
Itcmdb Generated
ITX-INGREDIENT-4A6C09EEC6A0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.62144
Jy
2.83731
Bic
0.76892
Cic
0.58365
Phi
3.44297
Sic
0.8506
Log D
-1.972
Sc 0
15
Sc 1
15
Sc 2
19
Alog P
-1.972
Chi 0
11.2591
Chi 1
7.09222
Chi 2
6.25051
In Ch I
InChI=1S/C8H10N4O3/c1-5-4-10-8(15)9-3-2-6(13)11-12-7(5)14/h2-4H,1H3,(H,11,13)(H,12,14)(H2,9,10,15)/b3-2-,5-4-
Mol Wt
210.193
Pmi X
110.227
Energy
46.71
Sc 3 C
4
Sc 3 P
20
Smiles
CC1=CNC(=O)NC=CC(=O)NNC1=O
Zagreb
68
Chi 3 C
1.04875
Chi 3 P
4.59486
Chi V 0
7.95679
Chi V 1
4.1004
Chi V 2
2.72185
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
5.03999
Mol Log P
-1.1359
Sc 3 Ch
0
Alog P Mr
51.428
Chi 3 Ch
0
Dipole X
0.03701
Dipole Y
-0.59686
Dipole Z
0.14774
Iac Mean
1.84488
In Ch Ikey
AKJFPUWLIOMTOR-LDIADDGTSA-N
Is Chiral
0
Tcm Name
瓦斯马尾藻
Chi V 3 C
0.30532
Chi V 3 P
1.52629
Es Sum D O
33.165
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
4
Iac Total
46.1222
Jurs Rasa
0.42166
Jurs Rncg
0.14965
Jurs Rncs
3.01139
Jurs Rpcg
0.3531
Jurs Rpcs
3.75253
Jurs Rpsa
0.57833
Jurs Sasa
355.134
Jurs Tasa
149.746
Jurs Tpsa
205.388
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
58.9656
Shadow Xz
28.9667
Shadow Yz
24.5904
Shadow Nu
2.90992
Tcm Name2
WA SHI MA WEI ZAO
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/8783.mol2
Reference
837
Chi V 3 Ch
0
Dipole Mag
0.61598
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
10.7688
Kappa 2 Am
4.79575
Kappa 3 Am
3.50756
Num Hdonors
4
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
3
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
3.46
Es Sum Dss C
-1.322
Es Sum S Ch3
1.493
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
8.869
Es Sum Sss N
0
Jurs Dpsa 1
-120.854
Jurs Dpsa 3
57.0958
Jurs Fnsa 1
0.67015
Jurs Fnsa 2
-1.23339
Jurs Fnsa 3
-0.1361
Jurs Fpsa 1
0.32984
Jurs Fpsa 2
0.28554
Jurs Fpsa 3
0.02467
Jurs Pnsa 1
237.994
Jurs Pnsa 2
-438.018
Jurs Pnsa 3
-48.3323
Jurs Ppsa 1
117.14
Jurs Ppsa 3
8.76345
Jurs Wnsa 1
84.5196
Jurs Wnsa 2
-155.555
Jurs Wnsa 3
-17.1644
Jurs Wpsa 1
41.6005
Jurs Wpsa 3
3.1122
Num Pi Bonds
0
Tcm Name En
Vachelli Gulfweed*
Admet Psa 2 D
103.143
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
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
7
Num H Donors
4
Admet Alog P98
-1.972
Admet Ext Ppb
-11.6988
Drug Likeness
0.407
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
3
Es Count Dss C
4
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
4
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.08505
Shadow Xyfrac
0.63888
Shadow Xzfrac
0.797
Shadow Yzfrac
0.7753
Strain Energy
30.6
Es Count Ss Ch2
0
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
210.075
Molecular Sasa
392.663
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
10.2839
Shadow Ylength
8.97458
Shadow Zlength
3.53408
Admet Bbb Level
4
Isomeric Smiles
C/C/1=C/NC(=O)N/C=C\C(=O)NNC1=O
Molecular Savol
348.595
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.17349
Admet Solubility
0.338
Canonical Smiles
CC1=CNC(=O)NC=CC(=O)NNC1=O
Herb Alias Names
SCHEMBL140609704-methyl-1,2,6,8-tetraazacycloundeca-4,9-diene-3,7,11-trione
Minimized Energy
16.11
Molecular Volume
153.32
Molecular Weight
210.19
Num Macro Chains
0
Molecular Formula
C8H10N4O3
Molecular Formula
C8H10N4O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
157.518
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.359
Admet Ext Hepatotoxic
0.662285
Admet Unknown Alog P98
0
Molecular Surface Area
211.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
99.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.401
Admet Ext Ppb Applicability#Md
10.6917
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6154
Admet Ext Ppb Applicability#Mdpvalue
0.645608
Molecular Fractional Polar Surface Area
0.469
Admet Ext Hepatotoxic Applicability#Md
9.41019
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00663
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.266676