Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 2Herb: 5Ingredient: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35320
- Core Entity Id
- 42447
- Source Entity Count
- 1
- Preferred Name
- Tmpea
- Name En
- Pubchem Id
- 4076
- Smiles Canonical
- COC1=CC(=CC(=C1OC)OC)CCN
- Molecular Formula
- C11H17NO3
- Molecular Weight
- 211.2610
- Inchikey
- RHCSKNNOAZULRK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
- Isomeric Smiles
- COC1=CC(=CC(=C1OC)OC)CCN
- Cas Id
- 19820
- Ob Score
- 47.5440
- Mol Logp
- 1.2136
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7950
- Polar Surface Area
- 53.7100
- Molecular Volume
- 181.4400
- Alogp
- 1.2070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
TMPEA
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tmpea
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tmpea
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tmpea
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(3,4,5-trimethoxy)-benzylmethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
1-amino-2-(3,4,5-trimethoxyphenyl)ethane
Role
alias
Source
TCMBank
Preferred
No
Name
1954/4/6
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4,5-Trimethoxyphenyl)ethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4,5-Trimethoxyphenyl)ethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4,5-Trimethoxyphenyl)ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4,5-trimethoxyphenyl)ethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trimethoxy-b-phenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trimethoxybenzeneethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethoxybenzeneethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trimethoxybenzeneethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxyphenethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5-Trimethoxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trimethoxyphenethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethoxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-Trimethoxyphenylethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5-Trimethoxyphenylethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Trimethoxyphenethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Trimethoxyphenylethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
4-13-00-02919 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
54-04-6
Role
alias
Source
TCMBank
Preferred
No
Name
54-04-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
54-04-6
Role
alias
Source
HERB_v2
Preferred
No
Name
A-7488
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1HCV
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-08069
Role
alias
Source
TCMBank
Preferred
No
Name
AK153291
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277426
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50059891
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1374088
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, 3,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine, 3,4,5-trimethoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Benzeneethanamine,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
C06546
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:28346
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL26687
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J9394
Role
alias
Source
TCMBank
Preferred
No
Name
Constituent of "Peyote" cacti
Role
alias
Source
TCMBank
Preferred
No
Name
D0L8MR
Role
alias
Source
TCMBank
Preferred
No
Name
DEA No. 7381
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80202303
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000984
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-190-7
Role
alias
Source
TCMBank
Preferred
No
Name
Ethane, 1-amino-2-(3,4,5-trimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
Ethane,4,5-trimethoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 7503
Role
alias
Source
TCMBank
Preferred
No
Name
IDI1_000984
Role
alias
Source
TCMBank
Preferred
No
Name
J-505719
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000984
Role
alias
Source
TCMBank
Preferred
No
Name
LS-103730
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00128240
Role
alias
Source
TCMBank
Preferred
No
Name
Mescalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mescalin
Role
alias
Source
TCMBank
Preferred
No
Name
Mescalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mescalin [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Mescaline
Role
alias
Source
TCMBank
Preferred
No
Name
Mescline
Role
alias
Source
TCMBank
Preferred
No
Name
Meskalin
Role
alias
Source
TCMBank
Preferred
No
Name
Mezcalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mezcalin
Role
alias
Source
TCMBank
Preferred
No
Name
Mezcalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mezcaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mezcaline
Role
alias
Source
HERB_v2
Preferred
No
Name
Mezcaline
Role
alias
Source
TCMBank
Preferred
No
Name
Mezcline
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247674-01
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000984
Role
alias
Source
TCMBank
Preferred
No
Name
NSC30419
Role
alias
Source
TCMBank
Preferred
No
Name
Oprea1_166025
Role
alias
Source
TCMBank
Preferred
No
Name
Peyote
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethylamine, 3,4,5-trimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Phenethylamine, 3,4,5-trimethoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
RHCSKNNOAZULRK-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
RHO99102VC
Role
alias
Source
TCMBank
Preferred
No
Name
RP04786
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL34190
Role
alias
Source
TCMBank
Preferred
No
Name
Tmpea
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-RHO99102VC
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Z2R CO1 DO1 EO1
Role
alias
Source
TCMBank
Preferred
No
Name
Y9395
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1689
Role
alias
Source
TCMBank
Preferred
No
Name
mescalina
Role
alias
Source
TCMBank
Preferred
No
Name
mescaline
Role
alias
Source
HERB_v2
Preferred
No
Name
mescaline
Role
alias
Source
itcmdb_public
Preferred
No
Name
mezcalina
Role
alias
Source
TCMBank
Preferred
No
Name
3,4,5-trimethoxy benzeneethanamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
肉豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Myristica fragrans
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.歛肺涩肠(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
lung-intestine astringent medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
暗绿龙舌兰
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AN LU LONG SHE LAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3,4,5-trimethoxy)-benzylmethylamine1-amino-2-(3,4,5-trimethoxyphenyl)ethane1954/4/62-(3,4,5-Trimethoxyphenyl)ethanamine2-(3,4,5-Trimethoxyphenyl)ethylamine3,4,5-Trimethoxy-b-phenethylamine3,4,5-Trimethoxybenzeneethanamine3,4,5-Trimethoxyphenethylamine3,4,5-Trimethoxyphenylethylamine3,5-Trimethoxyphenethylamine3,5-Trimethoxyphenylethylamine4-13-00-02919 (Beilstein Handbook Reference)54-04-6A-7488AC1L1HCVAJ-08069AK153291AKOS000277426BDBM50059891BRN 1374088Benzeneethanamine, 3,4,5-trimethoxy-Benzeneethanamine, 3,4,5-trimethoxy- (9CI)Benzeneethanamine,4,5-trimethoxy-C06546CHEBI:28346CHEMBL26687CTK4J9394Constituent of "Peyote" cactiD0L8MRDEA No. 7381DTXSID80202303DivK1c_000984EINECS 200-190-7Ethane, 1-amino-2-(3,4,5-trimethoxyphenyl)-Ethane,4,5-trimethoxyphenyl)-HSDB 7503IDI1_000984J-505719KBio1_000984LS-103730MFCD00128240MescalinMescalin [German]MescalineMesclineMeskalinMezcalinMezcalineMezclineNCGC00247674-01NINDS_000984NSC30419Oprea1_166025PeyotePhenethylamine, 3,4,5-trimethoxy-Phenethylamine, 3,4,5-trimethoxy- (8CI)RHCSKNNOAZULRK-UHFFFAOYSA-NRHO99102VCRP04786SCHEMBL34190UNII-RHO99102VCWLN: Z2R CO1 DO1 EO1Y9395ZINC1689mescalinamezcalina3,4,5-trimethoxy benzeneethanamine肉豆蔻Myristica fragrans14.收涩药(17-17)astringent medicinal2.歛肺涩肠(8-8)lung-intestine astringent medicinal暗绿龙舌兰AN LU LONG SHE LAN
Cross References
Trusted external identifiers retained for this final record.
Cas
54-04-6
Hit
C0567
Herb
HBIN034776HBIN046496
Npass
NPC105513
Tcmid
13788
Tcmsp
MOL002399
Sym Map
SMIT04649SMIT16470
Pub Chem
4076
Tcmbank
TCMBANKIN061789TCMBANKIN024365TCMBANKIN050924
Etcm Ingredient
3,4,5-trimethoxy benzeneethanamine
Itcmdb Generated
ITX-INGREDIENT-02972738636FITX-INGREDIENT-FE33E76411D8ITX-INGREDIENT-72AA7F673B70
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.78989
Jx
3.01366
Jy
3.21006
Bic
0.66905
Cic
1.11699
Phi
4.7099
Sic
0.71409
Log D
0.229
Sc 0
15
Sc 1
15
Sc 2
19
Type
Other ingredients
Alog P
1.207
Chi 0
11.2591
Chi 1
7.26108
Chi 2
5.53486
In Ch I
InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
Mol Wt
211.2609999999999
Pmi X
94.7605
Cas Id
19820
Energy
30.35
Sc 3 C
4
Sc 3 P
25
Smiles
COC1=CC(=CC(=C1OC)OC)CCN
Zagreb
68
37 Flag
37
Chi 3 C
0.67354
Chi 3 P
4.70024
Chi V 0
9.371
Chi V 1
4.75361
Chi V 2
3.07226
C Count
11
Kappa 1
13.0667
Kappa 2
6.55401
Kappa 3
3.2256
Mol Log P
1.2136
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
58.675
Chi 3 Ch
0
Dipole X
-4.32745
Dipole Y
1.74405
Dipole Z
0.00028
Iac Mean
1.49076
In Ch Ikey
RHCSKNNOAZULRK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.54447.5444688547.544469
Suppress
0
Tcm Name
肉豆蔻
Admet Bbb
-0.625
Chi V 3 C
0.28673
Chi V 3 P
2.15752
Es Sum D O
0
Es Sum T N
0
E Adj Equ
147.41
E Adj Mag
199.421
Hba Count
3
Hbd Count
1
Iac Total
47.7045
Jurs Rasa
0.76364
Jurs Rncg
0.2343
Jurs Rncs
2.30963
Jurs Rpcg
0.28282
Jurs Rpcs
1.98101
Jurs Rpsa
0.23635
Jurs Sasa
394.717
Jurs Tasa
301.425
Jurs Tpsa
93.292
Num Atoms
15
Num Bonds
15
Num Rings
1
Shadow Xy
64.1712
Shadow Xz
34.0545
Shadow Yz
27.9447
Shadow Nu
3.57788
Tcm Name2
AN LU LONG SHE LAN
V Adj Equ
127.465
V Adj Mag
147.207
Mol2 Path
/TCM_database/14.收涩药(17-17)/2.歛肺涩肠(8-8)/肉豆蔻/Structure/3,4,5-trimethoxy benzeneethanamine.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
4.66567
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
15.649
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1311
Kappa 2 Am
5.82374
Kappa 3 Am
2.7597
Num Hdonors
1
Num Chains
4
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
3.821
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.021
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
4.787
Es Sum S Nh2
5.501
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
15.8778
Jurs Dpsa 3
43.238
Jurs Fnsa 1
0.47988
Jurs Fnsa 2
-0.70958
Jurs Fnsa 3
-0.08356
Jurs Fpsa 1
0.52011
Jurs Fpsa 2
0.24856
Jurs Fpsa 3
0.02598
Jurs Pnsa 1
189.419
Jurs Pnsa 2
-280.082
Jurs Pnsa 3
-32.9825
Jurs Ppsa 1
205.297
Jurs Ppsa 3
10.2555
Jurs Wnsa 1
74.767
Jurs Wnsa 2
-110.553
Jurs Wnsa 3
-13.0187
Jurs Wpsa 1
81.0343
Jurs Wpsa 3
4.04803
Num Pi Bonds
0
Tcm Name En
Myristica fragrans
Level1 Name
14.收涩药(17-17)
Level2 Name
2.歛肺涩肠(8-8)
Admet Psa 2 D
53.33
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.384
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
1
Admet Alog P98
1.207
Admet Ext Ppb
-6.93377
Drug Likeness
0.795
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
3
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
6
Organic Count
15
Rad Of Gyration
2.00157
Shadow Xyfrac
0.51702
Shadow Xzfrac
0.82331
Shadow Yzfrac
0.80555
Strain Energy
21.38
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
211.121
Molecular Sasa
420.528
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1651
Shadow Ylength
10.2026
Shadow Zlength
3.40009
Level1 Name En
astringent medicinal
Level2 Name En
lung-intestine astringent medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC(=C1OC)OC)CCN
Molecular Savol
364.016
Molecule Weight
211.29
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.01393
Admet Solubility
-2.068
Canonical Smiles
COC1=CC(=CC(=C1OC)OC)CCN
Herb Alias Names
mescalineMescalin3,4,5-Trimethoxyphenethylamine54-04-6Mezcaline2-(3,4,5-Trimethoxyphenyl)ethanamine3,4,5-TrimethoxybenzeneethanamineMezcalin3,4,5-Trimethoxyphenylethylamine
Minimized Energy
8.97
Molecular Weight
211.120
Molecular Volume
181.44
Molecular Weight
211.26 g/mol
Num Macro Chains
0
Molecular Formula
C11H17NO3
Molecular Formula
C11H17NO3
Molecular Formula
C11H17NO3
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
87.275
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.311
Admet Ext Hepatotoxic
-1.88194
Admet Unknown Alog P98
0
Molecular Surface Area
251.45
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
53.71
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
9.212
Fda Maximum Daily Dose (Fdamdd)
0.189
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4196
Admet Ext Ppb Applicability#Mdpvalue
0.992129
Molecular Fractional Polar Surface Area
0.213
Admet Ext Hepatotoxic Applicability#Md
8.71738
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000111
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.600535
Quantitative Estimate Of Drug Likeness（Qed）
0.795