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Herb: 6Ingredient: 1Target: 12Links: 18
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27032
- Core Entity Id
- 33235
- Source Entity Count
- 1
- Preferred Name
- N-(2-methylaminobenzoyl)tryptamine
- Name En
- Pubchem Id
- 5319506
- Smiles Canonical
- CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32
- Molecular Formula
- C18H19N3O
- Molecular Weight
- 293.3700
- Inchikey
- ALKZZCZKVMJWBG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22)
- Isomeric Smiles
- CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32
- Cas Id
- Ob Score
- 56.9560
- Mol Logp
- 3.1821
- Num H Donors
- 3
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6760
- Polar Surface Area
- 56.9200
- Molecular Volume
- 230.1500
- Alogp
- 3.0450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-(2-Methylaminobenzoyl)Tryptamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-(2-Methylaminobenzoyl)tryptamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-(2-Methylaminobenzoyl)tryptamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-(2-methylaminobenzoyl)tryptamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-(2-methylaminobenzoyl)tryptamine
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
Name
BDBM50551607
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50551607
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4785042
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4785042
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(2-Methulaminobenzoyl)Tryfamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
n-(2-methulaminobenzoyl)tryfamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSY7J
Role
alias
Source
TCMBank
Preferred
No
Name
N-[2-(1H-indol-3-yl)ethyl]-2-methylamino-benzamide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
吴茱萸WU ZHU YUMedicinal EvodiaBDBM50551607CHEMBL4785042N-(2-Methulaminobenzoyl)TryfamineAC1NSY7JN-[2-(1H-indol-3-yl)ethyl]-2-methylamino-benzamide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN036223HBIN036222
Npass
NPC101712
Tcmid
1412825524
Tcmsp
MOL004025
Sym Map
SMIT06010SMIT16534SMIT18893
Tcm Id
2457
Pub Chem
5319506
Tcmbank
TCMBANKIN001101TCMBANKIN018839TCMBANKIN061378
Etcm Ingredient
N-(2-Methylaminobenzoyl)tryptamine
Itcmdb Generated
ITX-INGREDIENT-61B5A32B4268ITX-INGREDIENT-F047F2ADE62BITX-INGREDIENT-B9787B6C0111
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57262
Jx
1.60602
Jy
1.65423
Bic
0.70823
Cic
0.8868
Phi
4.09642
Sic
0.80113
Log D
3.044
Sc 0
22
Sc 1
24
Sc 2
32
Type
Other ingredients
Alog P
3.045
Chi 0
15.3636
Chi 1
10.792
Chi 2
9.07064
In Ch I
InChI=1S/C18H19N3O/c1-19-16-8-4-3-7-15(16)18(22)20-11-10-13-12-21-17-9-5-2-6-14(13)17/h2-9,12,19,21H,10-11H2,1H3,(H,20,22)
Mol Wt
293.37
Pmi X
82.9729
Energy
55.91
Sc 3 C
6
Sc 3 P
43
Smiles
CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32c1([H])c([H])c([H])c(c(C([H])([H])C([H])([H])N([H])C(=O)c2c(N([H])C([H])([H])[H])c([H])c([H])c([H])c2[H])c([H])n3[H])c3c1[H]
Zagreb
112
Chi 3 C
1.00786
Chi 3 P
7.93914
Chi V 0
12.5186
Chi V 1
7.39328
Chi V 2
5.16098
Kappa 1
16.8438
Kappa 2
8.20312
Kappa 3
4.11033
Mol Log P
3.182100000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
90.182
Chi 3 Ch
0
Dipole X
-3.8673
Dipole Y
-1.41877
Dipole Z
-0.00035
Iac Mean
1.44232
In Ch Ikey
ALKZZCZKVMJWBG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
56.95656.95606802
Suppress
1
Tcm Name
吴茱萸
Admet Bbb
-0.13
Chi V 3 C
0.44176
Chi V 3 P
3.79584
Es Sum D O
12.257
Es Sum T N
0
E Adj Equ
289.877
E Adj Mag
384
Hba Count
1
Hbd Count
3
Iac Total
59.1355
Jurs Rasa
0.831
Jurs Rncg
0.18997
Jurs Rncs
1.91132
Jurs Rpcg
0.66479
Jurs Rpcs
6.10151
Jurs Rpsa
0.16899
Jurs Sasa
503.683
Jurs Tasa
418.565
Jurs Tpsa
85.1186
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
86.9873
Shadow Xz
45.8387
Shadow Yz
22.4703
Shadow Nu
4.71689
Tcm Name2
WU ZHU YU
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/14135.mol2
Reference
1301
Chi V 3 Ch
0
Dipole Mag
4.11933
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
14.1984
Kappa 2 Am
6.3473
Kappa 3 Am
2.98469
Num Hdonors
3
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
17.712
Es Sum Aa Nh
3.253
Es Sum Aaa C
2.344
Es Sum Aas C
2.73
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.052
Es Sum S Ch3
1.817
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
6.022
Es Sum Sss N
0
Jurs Dpsa 1
-412.387
Jurs Dpsa 3
39.4872
Jurs Fnsa 1
0.90937
Jurs Fnsa 2
-1.48862
Jurs Fnsa 3
-0.07211
Jurs Fpsa 1
0.09062
Jurs Fpsa 2
0.03333
Jurs Fpsa 3
0.00628
Jurs Pnsa 1
458.035
Jurs Pnsa 2
-749.79
Jurs Pnsa 3
-36.3199
Jurs Ppsa 1
45.6484
Jurs Ppsa 3
3.16729
Jurs Wnsa 1
230.705
Jurs Wnsa 2
-377.657
Jurs Wnsa 3
-18.2937
Jurs Wpsa 1
22.9924
Jurs Wpsa 3
1.59531
Num Pi Bonds
0
Tcm Name En
Medicinal Evodia
Admet Psa 2 D
57.976
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
1.412
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
4
Num H Donors
3
Admet Alog P98
3.045
Admet Ext Ppb
-0.728248
Drug Likeness
0.676
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
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
2
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
16
Organic Count
22
Rad Of Gyration
4.38244
Shadow Xyfrac
0.65461
Shadow Xzfrac
0.83813
Shadow Yzfrac
0.79761
Strain Energy
37.06
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
293.153
Molecular Sasa
521.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0615
Shadow Ylength
8.27337
Shadow Zlength
3.4051
Admet Bbb Level
2
Isomeric Smiles
CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32
Molecular Savol
458.152
Molecule Weight
293.4
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99441
Admet Solubility
-3.808
Canonical Smiles
CNC1=CC=CC=C1C(=O)NCCC2=CNC3=CC=CC=C32
Herb Alias Names
CHEMBL4785042BDBM50551607
Minimized Energy
18.85
Molecular Weight
293.150
Molecular Volume
230.15
Molecular Weight
293.363293.4
Num Macro Chains
0
Molecular Formula
C18H19N3O
Molecular Formula
C18H19N3O
Molecular Formula
C18H19N3O
Num Rotatable Bonds
5
Num Aromatic Bonds
16
Num Aromatic Rings
3
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6010.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
94.986
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.044
Admet Ext Hepatotoxic
-2.33809
Admet Unknown Alog P98
0
Molecular Surface Area
307.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
56.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
12.533
Fda Maximum Daily Dose (Fdamdd)
0.830
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.1039
Admet Ext Ppb Applicability#Mdpvalue
0.024354
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
12.8934
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
3e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.676