Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29248
- Core Entity Id
- 35696
- Source Entity Count
- 1
- Preferred Name
- Pea
- Name En
- Pubchem Id
- 1001
- Smiles Canonical
- C1=CC=C(C=C1)CCN
- Molecular Formula
- C8H11N
- Molecular Weight
- 121.1830
- Inchikey
- BHHGXPLMPWCGHP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
- Isomeric Smiles
- C1=CC=C(C=C1)CCN
- Cas Id
- 64-04-0
- Ob Score
- 42.9586
- Mol Logp
- 1.1878
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6250
- Polar Surface Area
- 26.0200
- Molecular Volume
- 105.3000
- Alogp
- 1.2570
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phenethylamine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pea
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pea
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pea
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phenethylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phenethylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phenethylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phenethylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
β-phenethylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
麻黄(草麻黄);红母鸡草;鬼盖;黄花子;相思树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA HUANG;HONG MU JI CAO;GUI GAI;HUANG HUA ZI;Acacia spp;Crataegus spp.;Populus sp
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ephedra;Hookedhairypod TickcIover ;Coprinus Sporophore;Cordateleaf Sida
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2-Aminoethyl)polystyrene
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
.beta.-Phenylaethylamin
Role
alias
Source
TCMBank
Preferred
No
Name
.omega.-Phenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
1-Amino-2-phenylethane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Amino-2-phenylethane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Amino-2-phenylethane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Phenyl-2-amino-athan
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2-amino-athan [German]
Role
alias
Source
TCMBank
Preferred
No
Name
1-Phenyl-2-aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
128945_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
2-Amin
Role
alias
Source
TCMBank
Preferred
No
Name
2-Fenylethylamin [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
2-PHENYLETHYLAMINE SULFATE
Role
alias
Source
TCMBank
Preferred
No
Name
2-PHENYLETHYLAMINE SULFATE
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-Phenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Phenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Phenylethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-phenylethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-phenylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-phenylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
241008_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
4-12-00-02453 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
41346_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
64-04-0
Role
alias
Source
TCMBank
Preferred
No
Name
64-04-0
Role
alias
Source
HERB_v2
Preferred
No
Name
64-04-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
81558_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
81559_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1O4DZ7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1O4DZ7
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03117
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-018561
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0507488
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzeneethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
C05332
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:18397
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-574-4
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanamine, 2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylamine, 2-phenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3220
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 3526
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H
Role
alias
Source
TCMBank
Preferred
No
Name
MLS001066395
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163366-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC10811
Role
alias
Source
TCMBank
Preferred
No
Name
PEA
Role
alias
Source
TCMBank
Preferred
No
Name
PHENETHYLAMINE, BETA
Role
alias
Source
TCMBank
Preferred
No
Name
PHENYLETHYLAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Polystyrene A-NH2
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000471837
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213756
Role
alias
Source
TCMBank
Preferred
No
Name
W322008_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Z2R
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Aminoethylbenzene
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Phenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-Phenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Phenylaethylamin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
beta-phenylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-phenylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-phenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
phenylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
phenylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phenethylamineβ-phenethylamine麻黄(草麻黄);红母鸡草;鬼盖;黄花子;相思树MA HUANG;HONG MU JI CAO;GUI GAI;HUANG HUA ZI;Acacia spp;Crataegus spp.;Populus spChinese Ephedra;Hookedhairypod TickcIover ;Coprinus Sporophore;Cordateleaf Sida(2-Aminoethyl)polystyrene.beta.-Phenethylamine.beta.-Phenylaethylamin.omega.-Phenylethylamine1-Amino-2-phenylethane1-Phenyl-2-amino-athan1-Phenyl-2-amino-athan [German]1-Phenyl-2-aminoethane128945_ALDRICH2-Amin2-Fenylethylamin [Czech]2-PHENYLETHYLAMINE SULFATE2-Phenethylamine2-Phenylethanamine2-phenylethylamine241008_ALDRICH4-12-00-02453 (Beilstein Handbook Reference)41346_FLUKA64-04-081558_FLUKA81559_FLUKAAC1O4DZ7AI3-03117AIDS-018561BRN 0507488BenzeneethanamineC05332CHEBI:18397EINECS 200-574-4Ethanamine, 2-phenyl-Ethylamine, 2-phenyl-FEMA No. 3220HSDB 3526InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9HMLS001066395NCGC00163366-01NSC10811PHENETHYLAMINE, BETAPHENYLETHYLAMINEPolystyrene A-NH2SMR000471837ST5213756W322008_ALDRICHWLN: Z2Rbeta-Aminoethylbenzenebeta-Phenethylaminebeta-Phenylaethylamin [German]beta-phenylethylamine
Cross References
Trusted external identifiers retained for this final record.
Cas
64-04-0
Hit
C0299
Herb
HBIN039014HBIN039462
Npass
NPC229235NPC84178
Tcmid
17069
Tcmsp
MOL002645
Sym Map
SMIT04850SMIT17165
Pub Chem
1001
Tcmbank
TCMBANKIN050818TCMBANKIN058349
Etcm Ingredient
Phenethylamineβ-phenethylamine
Itcmdb Generated
ITX-INGREDIENT-04FFE22DD168ITX-INGREDIENT-24997F85BF91ITX-INGREDIENT-675D2B511AD8ITX-INGREDIENT-7569648ABE71
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.41938
Jx
2.60194
Jy
2.61862
Bic
0.67486
Cic
0.75054
Phi
2.2786
Sic
0.76323
Log D
0.264
Sc 0
9
Sc 1
9
Sc 2
10
Type
Other ingredients
Alog P
1.257
Chi 0
6.52709
Chi 1
4.43185
Chi 2
3.29271
In Ch I
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
Mol Wt
121.183
Pmi X
13.3143
Cas Id
64-04-0
Energy
12.89
Sc 3 C
1
Sc 3 P
11
Smiles
C1=CC=C(C=C1)CCNc1([H])c([H])c(C([H])([H])C([H])([H])N([H])[H])c([H])c([H])c1[H]
Zagreb
38
Chi 3 C
0.20412
Chi 3 P
2.42166
Chi V 0
5.37831
Chi V 1
3.17248
Chi V 2
2.02427
Kappa 1
7.11111
Kappa 2
3.92
Kappa 3
2.38016
Mol Log P
1.1878
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
39.286
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
-1e-05
Iac Mean
1.21924
In Ch Ikey
BHHGXPLMPWCGHP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
42.95858842.9585881842.959
Suppress
0
Tcm Name
麻黄(草麻黄);红母鸡草;鬼盖;黄花子;相思树
Admet Bbb
-0.186
Chi V 3 C
0.11785
Chi V 3 P
1.27583
Es Sum D O
0
Es Sum T N
0
E Adj Equ
65.3143
E Adj Mag
86.4386
Hba Count
0
Hbd Count
1
Iac Total
24.3848
Jurs Rasa
0.79807
Jurs Rncg
0.47167
Jurs Rncs
26.7193
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.20192
Jurs Sasa
280.543
Jurs Tasa
223.895
Jurs Tpsa
56.648
Num Atoms
9
Num Bonds
9
Num Rings
1
Shadow Xy
39.1033
Shadow Xz
26.6657
Shadow Yz
16.0936
Shadow Nu
2.85737
Tcm Name2
MA HUANG;HONG MU JI CAO;GUI GAI;HUANG HUA ZI;Acacia spp;Crataegus spp.;Populus sp
V Adj Equ
61.9006
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2003_3d_all/6767.mol2
Reference
2, 6, 658, 660, 1521
Chi V 3 Ch
0
Dipole Mag
0
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
6.30224
Kappa 2 Am
3.25398
Kappa 3 Am
1.85903
Num Hdonors
1
Num Chains
1
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
10.259
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.319
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
0
Es Sum S Nh2
5.36
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-280.543
Jurs Dpsa 3
29.2141
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.69983
Jurs Fnsa 3
-0.10414
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
280.543
Jurs Pnsa 2
-196.332
Jurs Pnsa 3
-29.2141
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
78.7043
Jurs Wnsa 2
-55.0796
Jurs Wnsa 3
-8.19581
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chinese Ephedra;Hookedhairypod TickcIover ;Coprinus Sporophore;Cordateleaf Sida
Admet Psa 2 D
26.54
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
1.727
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
1
Num H Donors
1
Admet Alog P98
1.257
Admet Ext Ppb
-4.75297
Drug Likeness
0.625
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
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
0
Es Count S Nh2
1
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
11
Num Ring Bonds
6
Organic Count
9
Rad Of Gyration
1.65438
Shadow Xyfrac
0.65832
Shadow Xzfrac
0.80725
Shadow Yzfrac
0.77419
Strain Energy
13.75
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
121.089
Molecular Sasa
311.971
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.71526
Shadow Ylength
6.11386
Shadow Zlength
3.40006
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C(C=C1)CCN
Molecular Savol
271.562
Molecule Weight
121.2
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.82278
Admet Solubility
-1.347
Canonical Smiles
C1=CC=C(C=C1)CCN
Herb Alias Names
Phenethylamine2-phenylethylamine2-Phenylethanamine64-04-0Benzeneethanamine2-Phenethylaminephenylethylaminebeta-phenylethylaminebeta-Phenethylamine1-Amino-2-phenylethane
Minimized Energy
-0.86
Molecular Weight
107.070121.090
Molecular Volume
105.3
Molecular Weight
121.18121.18 g/mol
Num Macro Chains
0
Molecular Formula
C7H9NC8H11N
Molecular Formula
C8H11N
Molecular Formula
C8H11N
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
9
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
69.1828
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.989
Admet Ext Hepatotoxic
-6.53215
Admet Unknown Alog P98
0
Molecular Surface Area
145.32
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
1
Molecular Polar Surface Area
26.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.221
Admet Ext Ppb Applicability#Md
8.0411
Fda Maximum Daily Dose (Fdamdd)
0.1070.704
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
6.57597
Admet Ext Ppb Applicability#Mdpvalue
0.999984
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
7.22207
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.992533
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.989116
Quantitative Estimate Of Drug Likeness（Qed）
0.5720.625