Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 13Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35926
- Core Entity Id
- 43122
- Source Entity Count
- 1
- Preferred Name
- Tss
- Name En
- Pubchem Id
- 1150
- Smiles Canonical
- C1=CC=C2C(=C1)C(=CN2)CCN
- Molecular Formula
- C10H12N2
- Molecular Weight
- 160.2200
- Inchikey
- APJYDQYYACXCRM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
- Isomeric Smiles
- C1=CC=C2C(=C1)C(=CN2)CCN
- Cas Id
- Ob Score
- 32.0770
- Mol Logp
- 1.6691
- Num H Donors
- 2
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6890
- Polar Surface Area
- 41.8100
- Molecular Volume
- 130.3300
- Alogp
- 1.5500
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tss
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Tryptamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tryptamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tryptamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tryptamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tryptamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tss
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tss
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tss
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
菸草;马铃薯;玉蜀黍;蟾酥;麦芽;西红柿;黄瓜;烟草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAN CAO;MA LING SHU;YU SHU SHU;CHAN SU;MAI YA;FAN QIE;HUANG GUA;YAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
色胺
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tobacco;Potato ;Maize ;Toad Skin Secretion Cake ;Barley Germinating Fruit;Tomato ;Cucumber;Common Tobacco
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Amino-2 ethyl)-3 indole [French]
Role
alias
Source
TCMBank
Preferred
No
Name
193747_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole-3-ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
1H-Indole-3-ethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
1H-Indole-3-ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1H-INDOL-3-YL)ETHANAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
2-(1H-Indol-3-Yl)Ethan-1-Amine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-Indol-3-Yl)Ethan-1-Amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1H-Indol-3-yl)ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(1H-Indol-3-yl)ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(1H-indol-3-yl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-Indolyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3-Indolyl)ethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3-Indolyl)ethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Indol-3-ylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3-(2-aminoethyl)indole
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(2-aminoethyl)indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(2-aminoethyl)indole
Role
alias
Source
TCMBank
Preferred
No
Name
5-22-10-00045 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
61-54-1
Role
alias
Source
HERB_v2
Preferred
No
Name
61-54-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
61-54-1
Role
alias
Source
TCMBank
Preferred
No
Name
AE-848/30735051
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS072303
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0125513
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003400
Role
alias
Source
TCMBank
Preferred
No
Name
C00398
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16765
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000862
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-510-5
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000862
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-3-ethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indol-3-ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Indol-3-ethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Indole, 3-(2-aminoethyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Indole, 3-(2-aminoethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Indole, 3-(2-aminoethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
KBio1_000862
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_000393
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_002961
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_005529
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002903
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001459
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_000393
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac-246557
Role
alias
Source
TCMBank
Preferred
No
Name
Lopac0_000061
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000515794
Role
alias
Source
TCMBank
Preferred
No
Name
MT4
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00014994-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095081-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095081-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095081-04
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000862
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_870097
Role
alias
Source
TCMBank
Preferred
No
Name
SBB003963
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066798.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000112268
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000945
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM1503922
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000873
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001890
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000850
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001296
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000033
Role
alias
Source
TCMBank
Preferred
No
Name
TRYPTAMINE
Role
alias
Source
TCMBank
Preferred
No
Name
TSH
Role
alias
Source
TCMBank
Preferred
No
Name
TSS
Role
alias
Source
TCMBank
Preferred
No
Name
Tryptamin
Role
alias
Source
HERB_v2
Preferred
No
Name
Tryptamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
tryptamine
Role
alias
Source
HERB_v2
Preferred
No
Name
tryptamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
tryptamine sulfate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Tryptamine菸草;马铃薯;玉蜀黍;蟾酥;麦芽;西红柿;黄瓜;烟草YAN CAO;MA LING SHU;YU SHU SHU;CHAN SU;MAI YA;FAN QIE;HUANG GUA;YAN CAO色胺Common Tobacco;Potato ;Maize ;Toad Skin Secretion Cake ;Barley Germinating Fruit;Tomato ;Cucumber;Common Tobacco(Amino-2 ethyl)-3 indole [French]193747_ALDRICH1H-Indole-3-ethanamine2-(1H-INDOL-3-YL)ETHANAMINE2-(1H-Indol-3-Yl)Ethan-1-Amine2-(1H-indol-3-yl)ethylamine2-(3-Indolyl)ethylamine2-Indol-3-ylethylamine3-(2-aminoethyl)indole5-22-10-00045 (Beilstein Handbook Reference)61-54-1AE-848/30735051AIDS072303BRN 0125513BSPBio_003400C00398CHEBI:16765DivK1c_000862EINECS 200-510-5IDI1_000862Indol-3-ethylamineIndole, 3-(2-aminoethyl)-KBio1_000862KBio2_000393KBio2_002961KBio2_005529KBio3_002903KBioGR_001459KBioSS_000393Lopac-246557Lopac0_000061MLS000515794MT4NCGC00014994-01NCGC00095081-01NCGC00095081-02NCGC00095081-04NINDS_000862Oprea1_870097SBB003963SDCCGMLS-0066798.P001SMR000112268SPBio_000945SPECTRUM1503922Spectrum2_000873Spectrum3_001890Spectrum4_000850Spectrum5_001296Spectrum_000033TSHTryptamintryptamine sulfate
Cross References
Trusted external identifiers retained for this final record.
Cas
61-54-1
Hit
C0463
Herb
HBIN047276HBIN047285
Npass
NPC216077NPC96102
Tcmid
22042
Tcmsp
MOL010859
Sym Map
SMIT11834SMIT18092
Pub Chem
1150
Tcmbank
TCMBANKIN057497TCMBANKIN058377
Drug Bank
DB08653
Etcm Ingredient
Tryptamine
Itcmdb Generated
ITX-INGREDIENT-0882617FFBBAITX-INGREDIENT-0977FAFAA102ITX-INGREDIENT-7A53C52D0CE6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.51306
Jy
2.55857
Bic
0.72472
Cic
0.5629
Phi
1.83774
Sic
0.84298
Log D
0.551
Sc 0
12
Sc 1
13
Sc 2
17
Type
Other ingredients
Alog P
1.55
Chi 0
8.3889
Chi 1
5.91501
Chi 2
4.83449
In Ch I
InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Mol Wt
160.2199999999999
Pmi X
30.4974
Energy
39.37
Sc 3 C
3
Sc 3 P
23
Smiles
C1=CC=C2C(=C1)C(=CN2)CCNc1([H])c([H])c(c(C([H])([H])C([H])([H])N([H])[H])c([H])n2[H])c2c([H])c1[H]
Zagreb
60
Chi 3 C
0.46941
Chi 3 P
4.14108
Chi V 0
6.87831
Chi V 1
4.1665
Chi V 2
2.89817
Kappa 1
8.59171
Kappa 2
3.80622
Kappa 3
1.70132
Mol Log P
1.6691
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
50.372
Chi 3 Ch
0
Dipole X
0.06172
Dipole Y
0.59021
Dipole Z
0.00007
Iac Mean
1.32501
In Ch Ikey
APJYDQYYACXCRM-UHFFFAOYSA-N
Is Chiral
0
Ob Score
32.07732.07746232.07746206
Suppress
0
Tcm Name
菸草;马铃薯;玉蜀黍;蟾酥;麦芽;西红柿;黄瓜;烟草
Admet Bbb
-0.333
Chi V 3 C
0.24639
Chi V 3 P
2.08859
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.405
E Adj Mag
172.974
Hba Count
0
Hbd Count
2
Iac Total
31.8003
Jurs Rasa
0.73794
Jurs Rncg
0.37729
Jurs Rncs
21.4554
Jurs Rpcg
1
Jurs Rpcs
7.00426
Jurs Rpsa
0.26205
Jurs Sasa
324.675
Jurs Tasa
239.594
Jurs Tpsa
85.0814
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
48.8361
Shadow Xz
30.5394
Shadow Yz
18.3094
Shadow Nu
3.23733
Tcm Name2
YAN CAO;MA LING SHU;YU SHU SHU;CHAN SU;MAI YA;FAN QIE;HUANG GUA;YAN CAO色胺
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/8673.mol2
Reference
2658
Chi V 3 Ch
0
Dipole Mag
0.59343
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
7.37347
Kappa 2 Am
2.99084
Kappa 3 Am
1.24431
Num Hdonors
2
Num Chains
1
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
10.324
Es Sum Aa Nh
3.217
Es Sum Aaa C
2.489
Es Sum Aas C
1.313
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
5.496
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-310.667
Jurs Dpsa 3
34.8246
Jurs Fnsa 1
0.97842
Jurs Fnsa 2
-0.85602
Jurs Fnsa 3
-0.1067
Jurs Fpsa 1
0.02157
Jurs Fpsa 2
0.00056
Jurs Fpsa 3
0.00056
Jurs Pnsa 1
317.671
Jurs Pnsa 2
-277.927
Jurs Pnsa 3
-34.6415
Jurs Ppsa 1
7.00426
Jurs Ppsa 3
0.18314
Jurs Wnsa 1
103.14
Jurs Wnsa 2
-90.2359
Jurs Wnsa 3
-11.2472
Jurs Wpsa 1
2.27411
Jurs Wpsa 3
0.05946
Num Pi Bonds
0
Tcm Name En
Common Tobacco;Potato ;Maize ;Toad Skin Secretion Cake ;Barley Germinating Fruit;Tomato ;Cucumber;Common Tobacco
Admet Psa 2 D
41.595
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
1.658
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
1.55
Admet Ext Ppb
-13.6314
Drug Likeness
0.689
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
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
12
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
2.06924
Shadow Xyfrac
0.64081
Shadow Xzfrac
0.81547
Shadow Yzfrac
0.77777
Strain Energy
19
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
160.1
Molecular Sasa
348.488
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0108
Shadow Ylength
6.92131
Shadow Zlength
3.40118
Admet Bbb Level
2
Isomeric Smiles
C1=CC=C2C(=C1)C(=CN2)CCN
Molecular Savol
304.311
Molecule Weight
160.24
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.90433
Admet Solubility
-2.222
Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CCN
Herb Alias Names
61-54-12-(1H-Indol-3-yl)ethanamine3-(2-aminoethyl)indole1H-Indole-3-ethanamine2-(3-Indolyl)ethylamineIndol-3-ethylamineIndole, 3-(2-aminoethyl)-Tryptamin2-(1H-Indol-3-Yl)Ethan-1-Amine
Minimized Energy
20.37
Molecular Weight
160.100
Molecular Volume
130.33
Molecular Weight
160.216160.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H12N2
Molecular Formula
C10H12N2
Molecular Formula
C10H12N2
Num Rotatable Bonds
2
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
90.5036
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.678
Admet Ext Hepatotoxic
-2.98572
Admet Unknown Alog P98
0
Molecular Surface Area
175.36
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
41.81
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.259
Admet Ext Ppb Applicability#Md
10.1785
Fda Maximum Daily Dose (Fdamdd)
0.929
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.97135
Admet Ext Ppb Applicability#Mdpvalue
0.856345
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
11.1356
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.401643
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003991
Quantitative Estimate Of Drug Likeness（Qed）
0.689