ITCMDBv1
IngredientID 27209

(+)-nb-methyl tryptophan methyl ester(s)

C13H16N2O2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27209
Core Entity Id
33429
Source Entity Count
1
Preferred Name
(+)-nb-methyl tryptophan methyl ester(s)
Name En
Pubchem Id
10988127
Smiles Canonical
CNC(CC1=CNC2=CC=CC=C21)C(=O)OC
Molecular Formula
C13H16N2O2
Molecular Weight
232.2830
Inchikey
RZRWZNRJBFLXSC-LBPRGKRZSA-N
Inchi
InChI=1S/C13H16N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3/t12-/m0/s1
Isomeric Smiles
CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
Cas Id
Ob Score
Mol Logp
1.4714
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
4
Drug Likeness
0.7850
Polar Surface Area
54.1200
Molecular Volume
194.1300
Alogp
1.8240

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
(+)-Nb-Methyl tryptophan methyl ester (S)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-nb-methyl tryptophan methyl ester(s)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-nb-methyl tryptophan methyl ester(s)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄花子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cordateleaf Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-Methyl 3-(1H-indol-3-yl)-2-(methylamino)propanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Methyl 3-(1H-indol-3-yl)-2-(methylamino)propanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
32164-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
32164-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID401295882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID401295882
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL (2S)-3-(1H-INDOL-3-YL)-2-(METHYLAMINO)PROPANOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
METHYL (2S)-3-(1H-INDOL-3-YL)-2-(METHYLAMINO)PROPANOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-L-tryptophan methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-L-tryptophan methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Nalpha-Methyltryptophan methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nalpha-Methyltryptophan methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5613870
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5613870
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl tryptophan methylester
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl tryptophan methylester
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-N-Methyl tryptophan methyl ester (S)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄花仔
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CordateIeaf Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(+)-Nb-Methyl tryptophan methyl ester (S)黄花子HUANG HUA ZICordateleaf Sida(S)-Methyl 3-(1H-indol-3-yl)-2-(methylamino)propanoate32164-04-8DTXSID401295882METHYL (2S)-3-(1H-INDOL-3-YL)-2-(METHYLAMINO)PROPANOATEN-Methyl-L-tryptophan methyl esterNalpha-Methyltryptophan methyl esterSCHEMBL5613870methyl tryptophan methylester(+)-N-Methyl tryptophan methyl ester (S)黄花仔CordateIeaf Sida

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036431
Tcmid
1478731692
Pub Chem
10988127
Tcmbank
TCMBANKIN003802TCMBANKIN026509
Etcm Ingredient
(+)-N-Methyl tryptophan methyl ester (S)
Itcmdb Generated
ITX-INGREDIENT-D5672E9FF01EITX-INGREDIENT-A83B6485E086ITX-INGREDIENT-D0843204DD7C

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.57246
Jx
2.18427
Jy
2.27463
Bic
0.77917
Cic
0.51499
Phi
3.56112
Sic
0.874
Log D
1.088
Sc 0
17
Sc 1
18
Sc 2
24
Alog P
1.824
Chi 0
12.2507
Chi 1
8.25755
Chi 2
6.83538
In Ch I
InChI=1S/C13H16N2O2/c1-14-12(13(16)17-2)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,14-15H,7H2,1-2H3/t12-/m0/s1
Mol Wt
232.283
Pmi X
62.1276
Energy
43.61
Sc 3 C
5
Sc 3 P
32
Smiles
c1([H])c([H])c2c(n([H])c([H])c2C([H])([H])[C@@]([H])(C(=O)OC([H])([H])[H])N([H])C([H])([H])[H])c([H])c1[H]
Zagreb
84
Chi 3 C
0.87178
Chi 3 P
6.06018
Chi V 0
9.9877
Chi V 1
5.56034
Chi V 2
3.92804
Kappa 1
13.4321
Kappa 2
6.25
Kappa 3
3.0625
Mol Log P
1.4714
Sc 3 Ch
0
Alog P Mr
65.746
Chi 3 Ch
0
Dipole X
-0.09552
Dipole Y
-6.00648
Dipole Z
-0.55993
Iac Mean
1.52603
In Ch Ikey
RZRWZNRJBFLXSC-LBPRGKRZSA-N
Is Chiral
0
Tcm Name
黄花子
Admet Bbb
-0.446
Chi V 3 C
0.39657
Chi V 3 P
2.93312
Es Sum D O
11.51
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
50.3593
Jurs Rasa
0.77351
Jurs Rncg
0.22173
Jurs Rncs
2.47081
Jurs Rpcg
0.62179
Jurs Rpcs
4.65554
Jurs Rpsa
0.22648
Jurs Sasa
415.284
Jurs Tasa
321.23
Jurs Tpsa
94.054
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.0636
Shadow Xz
41.9472
Shadow Yz
23.0467
Shadow Nu
3.27256
Tcm Name2
HUANG HUA ZI
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2007_3d_all/14795.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
6.03327
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
4.752
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8243
Kappa 2 Am
5.11987
Kappa 3 Am
2.37612
Num Hdonors
2
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.985
Es Sum Aa Nh
3.194
Es Sum Aaa C
2.235
Es Sum Aas C
1.116
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.239
Es Sum S Ch3
3.165
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.967
Es Sum Sss N
0
Jurs Dpsa 1
-239.936
Jurs Dpsa 3
38.8677
Jurs Fnsa 1
0.78888
Jurs Fnsa 2
-1.13173
Jurs Fnsa 3
-0.07906
Jurs Fpsa 1
0.21111
Jurs Fpsa 2
0.09443
Jurs Fpsa 3
0.01453
Jurs Pnsa 1
327.61
Jurs Pnsa 2
-469.987
Jurs Pnsa 3
-32.8304
Jurs Ppsa 1
87.674
Jurs Ppsa 3
6.03724
Jurs Wnsa 1
136.051
Jurs Wnsa 2
-195.178
Jurs Wnsa 3
-13.634
Jurs Wpsa 1
36.4096
Jurs Wpsa 3
2.50716
Num Pi Bonds
0
Tcm Name En
Cordateleaf Sida
Admet Psa 2 D
54.096
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.618
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.307
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
2
Admet Alog P98
1.824
Admet Ext Ppb
-9.04456
Drug Likeness
0.785
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
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.99342
Shadow Xyfrac
0.66553
Shadow Xzfrac
0.7605
Shadow Yzfrac
0.73748
Strain Energy
21.03
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
232.121
Molecular Sasa
432.561
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4352
Shadow Ylength
7.612
Shadow Zlength
4.1054
Admet Bbb Level
2
Isomeric Smiles
CN[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC
Molecular Savol
377.984
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.8226
Admet Solubility
-2.995
Canonical Smiles
CNC(CC1=CNC2=CC=CC=C21)C(=O)OC
Herb Alias Names
32164-04-8METHYL (2S)-3-(1H-INDOL-3-YL)-2-(METHYLAMINO)PROPANOATEmethyl tryptophan methylesterSCHEMBL5613870DTXSID401295882N-Methyl-L-tryptophan methyl esterNalpha-Methyltryptophan methyl ester(S)-Methyl 3-(1H-indol-3-yl)-2-(methylamino)propanoate
Minimized Energy
22.58
Molecular Weight
232.120
Molecular Volume
194.13
Molecular Weight
232.278
Num Macro Chains
0
Molecular Formula
C13H16N2O2
Molecular Formula
C13H16N2O2
Molecular Formula
C13H16N2O2
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
85.9293
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.23
Admet Ext Hepatotoxic
-4.18151
Admet Unknown Alog P98
0
Molecular Surface Area
253.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
54.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.198
Admet Ext Ppb Applicability#Md
13.5998
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.4806
Admet Ext Ppb Applicability#Mdpvalue
0.000588
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
13.2948
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.785