ITCMDBv1
IngredientID 26401

Methyl tyramine

C9H13NO

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
26401
Core Entity Id
32535
Source Entity Count
1
Preferred Name
Methyl tyramine
Name En
Pubchem Id
41097729
Smiles Canonical
CCC(C)C(=O)N
Molecular Formula
C9H13NO
Molecular Weight
151.2090
Inchikey
AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Inchi
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
Isomeric Smiles
CNCCC1=CC=C(C=C1)O
Cas Id
Ob Score
75.5179
Mol Logp
1.1541
Num H Donors
2
Num H Acceptors
2
Num Rotatable Bonds
3
Drug Likeness
0.6790
Polar Surface Area
32.2600
Molecular Volume
129.3100
Alogp
1.4460

Names

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

Name
Methyl tyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl tyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-Methyltyramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-Methyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Methyltyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methyltyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methyltyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
methyl tyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
代代花 Citrus aurantium;香橼枳实;枳壳;枳实;小果银毛球;柑皮;枸橘枳实;香橼枳实;红母鸡草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DAI DAI HUA;XIANG YUAN ZHI SHI;ZHI KE;ZHI SHI;XIAO GUO YIN MAO QIU;GAN PI;GOU JU ZHI SHI;HONG MU JI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Citrus aurantium;Wilson Orange Young Fruit ;Seville Orange Unrape Fruit;eville Orange Young Fruit;Fishhook Cactus;Chachi Citrus Pericarp;Trifoliate-orange Young Fruit ;Hookedhairypod TickcIover
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)-N-methylethanaminium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl-methyl-azanium
Role
alias
Source
TCMBank
Preferred
No
Name
2-(4-hydroxyphenyl)ethyl-methylammonium
Role
alias
Source
TCMBank
Preferred
No
Name
370-98-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
370-98-9
Role
alias
Source
HERB_v2
Preferred
No
Name
370-98-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-(2-(Methylamino)ethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(2-methylaminoethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-13-00-01790 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-N-methylphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxy-N-methylphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxy-N-methylphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(Methylamino)ethyl]phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
A823530
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 2357129
Role
alias
Source
TCMBank
Preferred
No
Name
C02442
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17458
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:58155
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-731-3
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl-4-tyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-4-tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl-4-tyramine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyl-p-tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-p-tyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyltyramine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Methyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-methyltyraminium
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyltyraminium cation
Role
alias
Source
TCMBank
Preferred
No
Name
N-methyltyraminium(1+)
Role
alias
Source
TCMBank
Preferred
No
Name
NMT
Role
alias
Source
TCMBank
Preferred
No
Name
NSC113958
Role
alias
Source
TCMBank
Preferred
No
Name
PHENOL, p-(2-METHYLAMINOETHYL)-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-(2-(methylamino)ethyl)- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Phenol, 4-[2-(methylamino)ethyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
Tyramine, N-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Tyramine, N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tyramine, N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
WIN 5582
Role
alias
Source
TCMBank
Preferred
No
Name
p-(2-(Methylamino)ethyl)phenol
Role
alias
Source
TCMBank
Preferred
No
Name
p-(2-Methylaminoethyl)phenol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-(2-Methylaminoethyl)phenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6.消食药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
digestant medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N-Methyltyramine代代花 Citrus aurantium;香橼枳实;枳壳;枳实;小果银毛球;柑皮;枸橘枳实;香橼枳实;红母鸡草DAI DAI HUA;XIANG YUAN ZHI SHI;ZHI KE;ZHI SHI;XIAO GUO YIN MAO QIU;GAN PI;GOU JU ZHI SHI;HONG MU JI CAOCitrus aurantium;Wilson Orange Young Fruit ;Seville Orange Unrape Fruit;eville Orange Young Fruit;Fishhook Cactus;Chachi Citrus Pericarp;Trifoliate-orange Young Fruit ;Hookedhairypod TickcIover2-(4-hydroxyphenyl)-N-methylethanaminium2-(4-hydroxyphenyl)ethyl-methyl-azanium2-(4-hydroxyphenyl)ethyl-methylammonium370-98-94-(2-(Methylamino)ethyl)phenol4-(2-methylaminoethyl)phenol4-13-00-01790 (Beilstein Handbook Reference)4-Hydroxy-N-methylphenethylamine4-[2-(Methylamino)ethyl]phenolA823530BRN 2357129C02442CHEBI:17458CHEBI:58155EINECS 206-731-3Methyl-4-tyramineN-Methyl-p-tyramineN-methyltyraminiumN-methyltyraminium cationN-methyltyraminium(1+)NMTNSC113958PHENOL, p-(2-METHYLAMINOETHYL)-Phenol, 4-(2-(methylamino)ethyl)- (9CI)Phenol, 4-[2-(methylamino)ethyl]-Tyramine, N-methyl-WIN 5582p-(2-(Methylamino)ethyl)phenolp-(2-Methylaminoethyl)phenol6.消食药(8-8)digestant medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
370-98-9
Herb
HBIN035454HBIN037127
Npass
NPC248681
Tcmid
14788
Tcmsp
MOL007561
Sym Map
SMIT01512SMIT08971
Tcm Id
1334713827146201540715881185521855320425227023327234142341523416
Pub Chem
410977299727
Tcmbank
TCMBANKIN010744TCMBANKIN038837TCMBANKIN057693
Etcm Ingredient
N-Methyltyramine
Itcmdb Generated
ITX-INGREDIENT-0E88EA8CF0AFITX-INGREDIENT-516F97CC784A

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.73215
Jx
2.47384
Jy
2.5324
Bic
0.7176
Cic
0.72727
Phi
3.07765
Sic
0.78977
Log D
0.451
Sc 0
11
Sc 1
11
Sc 2
13
Alog P
1.446
Chi 0
8.10444
Chi 1
5.32569
Chi 2
4.26812
In Ch I
InChI=1S/C9H13NO/c1-10-7-6-8-2-4-9(11)5-3-8/h2-5,10-11H,6-7H2,1H3
Mol Wt
151.209
Pmi X
17.051417.2375
Energy
13.3613.61
Sc 3 C
2
Sc 3 P
14
Smiles
CCC(C)C(=O)NCNCCC1=CC=C(C=C1)Oc1([H])c([H])c(C([H])([H])C([H])([H])N([H])C([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
48
37 Flag
37
Chi 3 C
0.49279
Chi 3 P
3.10135
Chi V 0
6.67082
Chi V 1
3.75208
Chi V 2
2.52
C Count
9
Kappa 1
9.0909
Kappa 2
4.79289
Kappa 3
3.2653
Mol Log P
1.1541
N Count
1
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.754
Chi 3 Ch
0
Dipole X
-0.46640.95902
Dipole Y
1.118081.39884
Dipole Z
-3e-050.00001
Iac Mean
1.39183
In Ch Ikey
AXVZFRBSCNEKPQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
75.51791659
Suppress
1
Tcm Name
代代花 Citrus aurantium;香橼枳实;枳壳;枳实;小果银毛球;柑皮;枸橘枳实;香橼枳实;红母鸡草
Admet Bbb
-0.239
Chi V 3 C
0.19238
Chi V 3 P
1.60001
Es Sum D O
0
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
0
Hbd Count
2
Iac Total
33.4041
Jurs Rasa
0.763320.7671
Jurs Rncg
0.38557
Jurs Rncs
20.408420.4911
Jurs Rpcg
1
Jurs Rpcs
7.004267.24578
Jurs Rpsa
0.232890.23667
Jurs Sasa
325.274326.819
Jurs Tasa
248.289250.704
Jurs Tpsa
76.114376.9848
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.444647.5292
Shadow Xz
32.862432.973
Shadow Yz
16.123816.1318
Shadow Nu
3.496543.50011
Tcm Name2
DAI DAI HUA;XIANG YUAN ZHI SHI;ZHI KE;ZHI SHI;XIAO GUO YIN MAO QIU;GAN PI;GOU JU ZHI SHI;HONG MU JI CAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/5.理气药(22-22)/枳壳/structure/N-methyltyramine.mol2/TCM_database/6.消食药(8-8)/代代花 Citrus aurantium/3D/N-Methyltyramine.mol2;/TCM_database/2003_3d_all/5893.mol2
Reference
4, 658, 660, 5501, 550;4660658
Chi V 3 Ch
0
Dipole Mag
1.473031.47455
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
8.966
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.23861
Kappa 2 Am
4.1092
Kappa 3 Am
2.69868
Num Hdonors
2
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.3
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.579
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
1.93
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.068
Es Sum Sss N
0
Jurs Dpsa 1
-310.782-312.81
Jurs Dpsa 3
33.977834.1417
Jurs Fnsa 1
0.977720.97856
Jurs Fnsa 2
-0.91514-0.91593
Jurs Fnsa 3
-0.10244-0.10338
Jurs Fpsa 1
0.021430.02227
Jurs Fpsa 2
0.001520.00158
Jurs Fpsa 3
0.001520.00158
Jurs Pnsa 1
318.028319.814
Jurs Pnsa 2
-297.67-299.342
Jurs Pnsa 3
-33.4783-33.6249
Jurs Ppsa 1
7.004267.24578
Jurs Ppsa 3
0.499530.51675
Jurs Wnsa 1
103.446104.521
Jurs Wnsa 2
-96.8241-97.8304
Jurs Wnsa 3
-10.9373-10.9413
Jurs Wpsa 1
2.289122.35686
Jurs Wpsa 3
0.163250.16808
Num Pi Bonds
0
Tcm Name En
Citrus aurantium;Wilson Orange Young Fruit ;Seville Orange Unrape Fruit;eville Orange Young Fruit;Fishhook Cactus;Chachi Citrus Pericarp;Trifoliate-orange Young Fruit ;Hookedhairypod TickcIover
Level1 Name
6.消食药(8-8)
Admet Psa 2 D
33.625
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.987
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
2
Admet Alog P98
1.446
Admet Ext Ppb
-7.39784
Drug Likeness
0.679
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
1
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
2
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
2.009762.01632
Shadow Xyfrac
0.650530.65268
Shadow Xzfrac
0.812960.81481
Shadow Yzfrac
0.77419
Strain Energy
14.4714.72
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
151.1
Molecular Sasa
348.527
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.888711.9012
Shadow Ylength
6.125216.12806
Shadow Zlength
3.400123.40023
Level1 Name En
digestant medicinal
Admet Bbb Level
2
Isomeric Smiles
CNCCC1=CC=C(C=C1)O
Molecular Savol
303.413
Molecule Weight
151.208|151.23
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.8918
Admet Solubility
-1.268
Canonical Smiles
CNCCC1=CC=C(C=C1)O
Herb Alias Names
N-Methyltyramine370-98-94-[2-(Methylamino)ethyl]phenolN-Methyl-p-tyramineMethyl-4-tyramine4-(2-(Methylamino)ethyl)phenol4-Hydroxy-N-methylphenethylamine4-(2-METHYLAMINO-ETHYL)-PHENOLTyramine, N-methyl-p-(2-Methylaminoethyl)phenol
Minimized Energy
-1.11
Molecular Weight
151.100
Molecular Volume
129.31131.71
Molecular Weight
151.206151.21151.21 g/mol
Molecule Formula
C9H13NO
Num Macro Chains
0
Molecular Formula
C9H13NO
Molecular Formula
C9H13NO
Molecular Formula
C9H13NO
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1512.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
67.2402
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.012
Admet Ext Hepatotoxic
-5.27382
Admet Unknown Alog P98
0
Molecular Surface Area
176.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
32.26
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.192
Admet Ext Ppb Applicability#Md
8.85407
Fda Maximum Daily Dose (Fdamdd)
0.813
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0911
Admet Ext Ppb Applicability#Mdpvalue
0.998323
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
7.24388
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.018661
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.988184
Quantitative Estimate Of Drug Likeness（Qed）
0.679