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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20683
- Core Entity Id
- 26171
- Source Entity Count
- 1
- Preferred Name
- Gramin
- Name En
- Pubchem Id
- 6890
- Smiles Canonical
- CN(C)CC1=CNC2=CC=CC=C21
- Molecular Formula
- C11H14N2
- Molecular Weight
- 174.2470
- Inchikey
- OCDGBSUVYYVKQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
- Isomeric Smiles
- CN(C)CC1=CNC2=CC=CC=C21
- Cas Id
- 87-52-5
- Ob Score
- 60.1409
- Mol Logp
- 2.2295
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7390
- Polar Surface Area
- 19.0300
- Molecular Volume
- 152.2900
- Alogp
- 2.1970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gramin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gramin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gramin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gramin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
donasine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
檵木;银白槭;麦芽;虉草;银白楲;芦竹根;檵木;红花槭
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAI YA;LU ZHU GEN;YI CAO;JI MU;YIN BAI QI;Lupinus sp;MAI YA;YI CAO;YIN BAI QI;Lupinus sp.;HONG HUA QI;LU ZHU GEN;JI MU;HONG HUA QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BarIey Germinating Fruit;Giantreed Rhizome;Reed Canary-grass;Chinese LoropetaIum;Silver Maple;Barley Germinating Fruit;Reed Canary-grass;Silver Maple;Red Maple ;Giantreed Rhizome;Chinese Loropetalum;Red Maple
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-(1H-indol-3-yl)-N,N-dimethylmethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(1H-indol-3-yl)-N,N-dimethylmethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-methanamine, N,N-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1H-Indole-3-methanamine, N,N-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(Dimethylaminomethyl)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(Dimethylaminomethyl)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
87-52-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
87-52-5
Role
alias
Source
HERB_v2
Preferred
No
Name
Donaxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Donaxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Donaxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Donaxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gramin
Role
alias
Source
HERB_v2
Preferred
No
Name
Gramin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Gramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indol-3-ylmethyldimethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indol-3-ylmethyldimethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Dimethylaminomethylindole
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Dimethylaminomethylindole
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Graminedonasine檵木;银白槭;麦芽;虉草;银白楲;芦竹根;檵木;红花槭MAI YA;LU ZHU GEN;YI CAO;JI MU;YIN BAI QI;Lupinus sp;MAI YA;YI CAO;YIN BAI QI;Lupinus sp.;HONG HUA QI;LU ZHU GEN;JI MU;HONG HUA QIBarIey Germinating Fruit;Giantreed Rhizome;Reed Canary-grass;Chinese LoropetaIum;Silver Maple;Barley Germinating Fruit;Reed Canary-grass;Silver Maple;Red Maple ;Giantreed Rhizome;Chinese Loropetalum;Red Maple1-(1H-indol-3-yl)-N,N-dimethylmethanamine1H-Indole-3-methanamine, N,N-dimethyl-3-(Dimethylaminomethyl)indole87-52-5DonaxinDonaxineIndol-3-ylmethyldimethylaminebeta-Dimethylaminomethylindole
Cross References
Trusted external identifiers retained for this final record.
Cas
87-52-5
Herb
HBIN024407HBIN028364HBIN028365
Npass
NPC110126NPC52197
Tcmid
373148970
Tcmsp
MOL004573
Sym Map
SMIT06466SMIT15676
Tcm Id
130231302413025130261302715126228103903
Pub Chem
6890
Tcmbank
TCMBANKIN056010TCMBANKIN061288
Etcm Ingredient
Gramine
Itcmdb Generated
ITX-INGREDIENT-65C2B95CB2B1ITX-INGREDIENT-C32FDDD9C99AITX-INGREDIENT-ECB5C972EA61
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02698
Jx
2.40488
Jy
2.47146
Bic
0.71257
Cic
0.67345
Phi
2.06537
Sic
0.818
Log D
1.551
Sc 0
13
Sc 1
14
Sc 2
19
Type
Other ingredients
Alog P
2.197
Chi 0
9.25914
Chi 1
6.27085
Chi 2
5.67536
In Ch I
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
Mol Wt
174.247
Pmi X
35.364
Cas Id
87-52-5
Energy
41.31
Sc 3 C
4
Sc 3 P
24
Smiles
CN(C)CC1=CNC2=CC=CC=C21c1([H])c([H])c2c(c(C([H])([H])N(C([H])([H])[H])C([H])([H])[H])c([H])n2[H])c([H])c1[H]
Zagreb
66
Chi 3 C
0.87766
Chi 3 P
4.25577
Chi V 0
8.04107
Chi V 1
4.4689
Chi V 2
3.59728
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
2.08333
Mol Log P
2.2295
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
55.687
Chi 3 Ch
0
Dipole X
0.13989
Dipole Y
0.13633
Dipole Z
-0.02025
Iac Mean
1.29723
In Ch Ikey
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
60.1409106760.14091160.141
Suppress
0
Tcm Name
檵木;银白槭;麦芽;虉草;银白楲;芦竹根;檵木;红花槭
Admet Bbb
0.234
Chi V 3 C
0.56262
Chi V 3 P
2.16149
Es Sum D O
0
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
0
Hbd Count
1
Iac Total
35.0252
Jurs Rasa
0.90173
Jurs Rncg
0.36148
Jurs Rncs
2.45094
Jurs Rpcg
0.51752
Jurs Rpcs
3.24992
Jurs Rpsa
0.09826
Jurs Sasa
344.987
Jurs Tasa
311.086
Jurs Tpsa
33.9013
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
51.7714
Shadow Xz
35.9527
Shadow Yz
22.3155
Shadow Nu
2.28235
Tcm Name2
MAI YA;LU ZHU GEN;YI CAO;JI MU;YIN BAI QI;Lupinus sp;MAI YA;YI CAO;YIN BAI QI;Lupinus sp.;HONG HUA QI;LU ZHU GEN;JI MU;HONG HUA QI
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/3563.mol2
Reference
4, 6, 658, 5507
Chi V 3 Ch
0
Dipole Mag
0.19638
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
8.3242
Kappa 2 Am
3.22552
Kappa 3 Am
1.5791
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
10.483
Es Sum Aa Nh
3.266
Es Sum Aaa C
2.551
Es Sum Aas C
1.361
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
Es Sum S Ch3
4.17
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.176
Jurs Dpsa 1
-291.368
Jurs Dpsa 3
19.1681
Jurs Fnsa 1
0.92228
Jurs Fnsa 2
-0.77829
Jurs Fnsa 3
-0.05364
Jurs Fpsa 1
0.07771
Jurs Fpsa 2
0.00392
Jurs Fpsa 3
0.00192
Jurs Pnsa 1
318.178
Jurs Pnsa 2
-268.497
Jurs Pnsa 3
-18.5036
Jurs Ppsa 1
26.8094
Jurs Ppsa 3
0.66445
Jurs Wnsa 1
109.767
Jurs Wnsa 2
-92.6278
Jurs Wnsa 3
-6.38352
Jurs Wpsa 1
9.24889
Jurs Wpsa 3
0.22922
Num Pi Bonds
0
Tcm Name En
BarIey Germinating Fruit;Giantreed Rhizome;Reed Canary-grass;Chinese LoropetaIum;Silver Maple;Barley Germinating Fruit;Reed Canary-grass;Silver Maple;Red Maple ;Giantreed Rhizome;Chinese Loropetalum;Red Maple
Admet Psa 2 D
18.407
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
0.99
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
2
Num H Donors
1
Admet Alog P98
2.197
Admet Ext Ppb
-6.22358
Drug Likeness
0.739
Es Count Aa Ch
5
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
2.19071
Shadow Xyfrac
0.67959
Shadow Xzfrac
0.67285
Shadow Yzfrac
0.66857
Strain Energy
19.78
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
174.116
Molecular Sasa
365.034
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0432
Shadow Ylength
6.89835
Shadow Zlength
4.83852
Admet Bbb Level
1
Isomeric Smiles
CN(C)CC1=CNC2=CC=CC=C21
Molecular Savol
317.937
Molecule Weight
174.27
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.143791
Admet Solubility
-3.18
Canonical Smiles
CN(C)CC1=CNC2=CC=CC=C21
Herb Alias Names
Gramine87-52-53-(Dimethylaminomethyl)indoleDonaxineDonaxin1-(1H-indol-3-yl)-N,N-dimethylmethanamine1H-Indole-3-methanamine, N,N-dimethyl-beta-DimethylaminomethylindoleIndol-3-ylmethyldimethylamine
Minimized Energy
21.53
Molecular Weight
174.120
Molecular Volume
152.29
Molecular Weight
174.24 g/mol174.242
Molecule Formula
C11H14N2
Num Macro Chains
0
Molecular Formula
C11H14N2
Molecular Formula
C11H14N2
Molecular Formula
C11H14N2
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
33.0972
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.345
Admet Ext Hepatotoxic
-1.70595
Admet Unknown Alog P98
0
Molecular Surface Area
204.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
19.03
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.09
Admet Ext Ppb Applicability#Md
10.4289
Fda Maximum Daily Dose (Fdamdd)
0.869
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.607
Admet Ext Ppb Applicability#Mdpvalue
0.765715
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
11.385
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006744
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001697
Quantitative Estimate Of Drug Likeness（Qed）
0.739