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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19632
- Core Entity Id
- 25004
- Source Entity Count
- 1
- Preferred Name
- Galegine
- Name En
- Pubchem Id
- 10983
- Smiles Canonical
- CC(=CCN=C(N)N)C
- Molecular Formula
- C6H13N3
- Molecular Weight
- 127.1910
- Inchikey
- UVMLHMAIUVSYOL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
- Isomeric Smiles
- CC(=CCN=C(N)N)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2260
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.3170
- Polar Surface Area
- 61.9000
- Molecular Volume
- 114.2100
- Alogp
- 0.6830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Galegine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Galegine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
galegine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3-Methylbut-2-enyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
(3-Methylbut-2-enyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3-methylbut-2-enyl)guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-methylbut-2-enyl)guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
543-83-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
543-83-9
Role
alias
Source
HERB_v2
Preferred
No
Name
BRN 1754651
Role
alias
Source
itcmdb_public
Preferred
No
Name
BRN 1754651
Role
alias
Source
HERB_v2
Preferred
No
Name
Galegin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Galegin
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopentenyl guanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Isopentenyl guanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-3,3-Dimethylallylguanidine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-3,3-Dimethylallylguanidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
R469KQG1EF
Role
alias
Source
HERB_v2
Preferred
No
Name
R469KQG1EF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R469KQG1EF
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-R469KQG1EF
Role
alias
Source
HERB_v2
Preferred
No
Name
prenylguanidine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3-Methylbut-2-enyl)guanidine2-(3-methylbut-2-enyl)guanidine543-83-9BRN 1754651GaleginIsopentenyl guanidineN-3,3-DimethylallylguanidineR469KQG1EFUNII-R469KQG1EFprenylguanidine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027021
Npass
NPC97568
Tcmid
8090
Tcm Id
20058226664218
Pub Chem
10983
Tcmbank
TCMBANKIN044411
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
3.19587
Jy
3.33644
Bic
0.7952
Cic
0.52832
Phi
3.5123
Sic
0.83333
Log D
0.58
Sc 0
9
Sc 1
8
Sc 2
9
Alog P
0.683
Chi 0
7.27602
Chi 1
4.12589
Chi 2
3.71859
In Ch I
InChI=1S/C6H13N3/c1-5(2)3-4-9-6(7)8/h3H,4H2,1-2H3,(H4,7,8,9)
Mol Wt
127.191
Pmi X
13.6062
Energy
0.72
Sc 3 C
2
Sc 3 P
6
Smiles
CC(=CCN=C(N)N)C
Zagreb
34
Chi 3 C
0.81649
Chi 3 P
1.56294
Chi V 0
5.8618
Chi V 1
2.83915
Chi V 2
2.07605
Kappa 1
9
Kappa 2
4.8395
Kappa 3
8
Mol Log P
0.2259999999999999
Sc 3 Ch
0
Alog P Mr
39.214
Chi 3 Ch
0
Dipole X
0.59588
Dipole Y
0.82897
Dipole Z
-5e-05
Iac Mean
1.35168
In Ch Ikey
UVMLHMAIUVSYOL-UHFFFAOYSA-N
Is Chiral
0
Admet Bbb
-0.931
Chi V 3 C
0.36084
Chi V 3 P
0.80282
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
0
Hbd Count
2
Iac Total
29.7371
Jurs Rasa
0.5968
Jurs Rncg
0.26457
Jurs Rncs
12.3835
Jurs Rpcg
0.87295
Jurs Rpcs
9.90954
Jurs Rpsa
0.40319
Jurs Sasa
305.951
Jurs Tasa
182.594
Jurs Tpsa
123.357
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
41.1506
Shadow Xz
28.9554
Shadow Yz
14.9378
Shadow Nu
3.08263
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/3207.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.02092
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
6.776
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
8.01
Kappa 2 Am
3.9464
Kappa 3 Am
7.01
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
1.973
Es Sum Dss C
1.246
Es Sum S Ch3
4.003
Es Sum S Nh2
5.021
Es Sum S Nh3
0
Es Sum Ss Nh
2.661
Es Sum Sss N
0
Jurs Dpsa 1
-245.569
Jurs Dpsa 3
43.5896
Jurs Fnsa 1
0.90132
Jurs Fnsa 2
-0.9521
Jurs Fnsa 3
-0.13596
Jurs Fpsa 1
0.09867
Jurs Fpsa 2
0.01599
Jurs Fpsa 3
0.00651
Jurs Pnsa 1
275.76
Jurs Pnsa 2
-291.294
Jurs Pnsa 3
-41.5954
Jurs Ppsa 1
30.1908
Jurs Ppsa 3
1.99418
Jurs Wnsa 1
84.369
Jurs Wnsa 2
-89.1217
Jurs Wnsa 3
-12.7262
Jurs Wpsa 1
9.23689
Jurs Wpsa 3
0.61012
Num Pi Bonds
0
Admet Psa 2 D
62.437
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
1
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
0.65
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
3
Admet Alog P98
0.683
Admet Ext Ppb
-7.67594
Drug Likeness
0.317
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
2
Es Count S Ch3
2
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.55858
Shadow Xyfrac
0.67794
Shadow Xzfrac
0.81236
Shadow Yzfrac
0.75862
Strain Energy
1.23
Es Count Ss Ch2
1
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
127.111
Molecular Sasa
323.056
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4821
Shadow Ylength
5.79073
Shadow Zlength
3.40037
Admet Bbb Level
3
Isomeric Smiles
CC(=CCN=C(N)N)C
Molecular Savol
279.197
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.78643
Admet Solubility
-0.379
Canonical Smiles
CC(=CCN=C(N)N)C
Herb Alias Names
543-83-9Galegin2-(3-methylbut-2-enyl)guanidineIsopentenyl guanidineN-3,3-Dimethylallylguanidine(3-Methylbut-2-enyl)guanidineBRN 1754651UNII-R469KQG1EFR469KQG1EF
Minimized Energy
-0.51
Molecular Volume
114.21
Molecular Weight
127.19 g/mol
Num Macro Chains
0
Molecular Formula
C6H13N3
Molecular Formula
C6H13N3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
133.171
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.28
Admet Ext Hepatotoxic
-7.42938
Admet Unknown Alog P98
0
Molecular Surface Area
173.58
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
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
61.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.412
Admet Ext Ppb Applicability#Md
10.216
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2606
Admet Ext Ppb Applicability#Mdpvalue
0.84446
Molecular Fractional Polar Surface Area
0.356
Admet Ext Hepatotoxic Applicability#Md
9.75815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013482
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.146991