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
- 15318
- Core Entity Id
- 20193
- Source Entity Count
- 1
- Preferred Name
- Coumaroyltyramine
- Name En
- Pubchem Id
- 5372945
- Smiles Canonical
- C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O
- Molecular Formula
- C17H17NO3
- Molecular Weight
- 283.3270
- Inchikey
- RXGUTQNKCXHALN-BJMVGYQFSA-N
- Inchi
- InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
- Isomeric Smiles
- C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O
- Cas Id
- 20375-37-5
- Ob Score
- 112.9016
- Mol Logp
- 2.4699
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.7380
- Polar Surface Area
- 69.5600
- Molecular Volume
- 221.9200
- Alogp
- 2.9260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coumaroyltyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coumaroyltyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Coumaroyltyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
coumaroyltyramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
36417-86-4
Role
alias
Source
HERB_v2
Preferred
No
Name
36417-86-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-coumaroyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-coumaroyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
5WQM3PJ2UK
Role
alias
Source
HERB_v2
Preferred
No
Name
5WQM3PJ2UK
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-P-Coumaroyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-P-Coumaroyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-p-trans-Coumaroyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-p-trans-Coumaroyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Coumaroyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Coumaroyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
Paprazine
Role
alias
Source
HERB_v2
Preferred
No
Name
Paprazine
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-coumaroyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
p-coumaroyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-N-(p-coumaroyl)tyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-N-(p-coumaroyl)tyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-coumaroyltyramine (CT)
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
N-p coumaroyl tyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
海风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper kadsura
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
15.祛风湿药(23-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.祛风湿散寒药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-dampness dispelling and cold dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
trans-N-(para-coumaroyl)tyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
知母
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Anemarrhena asphodeloides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.清热泻火药(13-13)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and fire-purging medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
火麻仁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Cannabis sativa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3.泻下药(13-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
purgative medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.润下药(2-2)
Role
level2_name
Source
TCMBank
Preferred
No
Name
laxative medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N- Trans- Coumaroyltyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N- trans- coumaroyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-trans-coumaroyltyramine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
36417-86-44-coumaroyltyramine5WQM3PJ2UKN-P-CoumaroyltyramineN-p-trans-CoumaroyltyramineN-trans-CoumaroyltyraminePaprazinep-coumaroyltyraminetrans-N-(p-coumaroyl)tyramine4-coumaroyltyramine (CT)N-p coumaroyl tyramine海风藤Piper kadsura15.祛风湿药(23-26)wind-dampness dispelling medicinal1.祛风湿散寒药(13-13)wind-dampness dispelling and cold dispersing medicinaltrans-N-(para-coumaroyl)tyramine知母Anemarrhena asphodeloides2.清热药(64-64)heat-clearing medicinal1.清热泻火药(13-13)heat-clearing and fire-purging medicinal火麻仁Cannabis sativa3.泻下药(13-13)purgative medicinal2.润下药(2-2)laxative medicinalN- Trans- Coumaroyltyramine
Cross References
Trusted external identifiers retained for this final record.
Cas
20375-37-536417-86-4
Herb
HBIN021616HBIN037541
Npass
NPC24101
Tcmid
3516735463373523772139677401664189
Tcmsp
MOL000332MOL000631
Sym Map
SMIT02955SMIT03186SMIT25634SMIT25581
Tcm Id
22002208
Pub Chem
5372945
Tcmbank
TCMBANKIN033001TCMBANKIN019836TCMBANKIN031096TCMBANKIN031434TCMBANKIN058254
Etcm Ingredient
coumaroyltyramine4-coumaroyltyramine (CT)
Itcmdb Generated
ITX-INGREDIENT-FEA3FABEF904ITX-INGREDIENT-8F8D9FE366F1ITX-INGREDIENT-EDF841647BDAITX-INGREDIENT-E5CFF3B95CF4ITX-INGREDIENT-FE706105B36CITX-INGREDIENT-9747AECC8BA3ITX-INGREDIENT-4FA1BEBADFE3ITX-INGREDIENT-B3F96198DD52
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.8685
Jx
1.72595
Jy
1.7779
Bic
0.58458
Cic
1.5238
Phi
5.25907
Sic
0.65307
Log D
2.922
Sc 0
21
Sc 1
22
Sc 2
28
Type
Other ingredients
Alog P
2.926
Chi 0
15.0791
Chi 1
10.131
Chi 2
8.86522
In Ch I
InChI=1S/C17H17NO3/c19-15-6-1-13(2-7-15)5-10-17(21)18-12-11-14-3-8-16(20)9-4-14/h1-10,19-20H,11-12H2,(H,18,21)/b10-5+
Mol Wt
283.327
Pmi X
39.307
Cas Id
20375-37-536417-86-4
Energy
28.29
Sc 3 C
5
Sc 3 P
31
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c([H])c1O[H]
Zagreb
100
37 Flag
37
Chi 3 C
1.27427
Chi 3 P
6.64786
Chi V 0
11.4904
Chi V 1
6.66186
Chi V 2
4.63233
C Count
17
Kappa 1
17.3554
Kappa 2
9.20918
Kappa 3
6.74297
Mol Log P
2.4699
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82.609
Chi 3 Ch
0
Dipole X
-0.9243
Dipole Y
-0.3447
Dipole Z
0.00053
Iac Mean
1.46559
In Ch Ikey
RXGUTQNKCXHALN-BJMVGYQFSA-N
Is Chiral
0
Ob Score
112.9015749112.9015749;85.62882802
Suppress
0
Tcm Name
谷芽
Admet Bbb
-0.385
Chi V 3 C
0.42207
Chi V 3 P
2.96949
Es Sum D O
11.64
Es Sum T N
0
E Adj Equ
250.17
E Adj Mag
325.212
Hba Count
1
Hbd Count
3
Iac Total
55.6926
Jurs Rasa
0.67749
Jurs Rncg
0.20235
Jurs Rncs
10.6675
Jurs Rpcg
0.597
Jurs Rpcs
4.90251
Jurs Rpsa
0.3225
Jurs Sasa
515.501
Jurs Tasa
349.247
Jurs Tpsa
166.254
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
84.7431
Shadow Xz
55.8707
Shadow Yz
17.0752
Shadow Nu
5.76135
Tcm Name2
Piper kadsura
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/6.消食药(8-8)/谷芽/3D/4-coumaroyltyramine (CT).mol2
Chi V 3 Ch
0
Dipole Mag
0.98648
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
18.327
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.9683
Kappa 2 Am
7.37828
Kappa 3 Am
5.21829
Num Hdonors
3
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
13.514
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.335
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.151
Es Sum Dss C
-0.165
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.789
Es Sum Sss N
0
Jurs Dpsa 1
-395.221
Jurs Dpsa 3
67.8289
Jurs Fnsa 1
0.88333
Jurs Fnsa 2
-1.57552
Jurs Fnsa 3
-0.12533
Jurs Fpsa 1
0.11666
Jurs Fpsa 2
0.04604
Jurs Fpsa 3
0.00625
Jurs Pnsa 1
455.361
Jurs Pnsa 2
-812.18
Jurs Pnsa 3
-64.6049
Jurs Ppsa 1
60.14
Jurs Ppsa 3
3.22399
Jurs Wnsa 1
234.739
Jurs Wnsa 2
-418.68
Jurs Wnsa 3
-33.3039
Jurs Wpsa 1
31.0022
Jurs Wpsa 3
1.66197
Num Pi Bonds
0
Tcm Name En
Oryza sativa
Level1 Name
6.消食药(8-8)
Level2 Name
1.祛风湿散寒药(13-13)
Admet Psa 2 D
71.741
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.238
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
3
Admet Alog P98
2.926
Admet Ext Ppb
1.07286
Drug Likeness
0.738
Es Count Aa Ch
8
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
2
Es Count Dss C
1
Es Count S Ch3
0
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
17
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
4.87682
Shadow Xyfrac
0.66419
Shadow Xzfrac
0.83843
Shadow Yzfrac
0.77104
Strain Energy
30.82
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
283.121
Molecular Sasa
505.759
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.5938
Shadow Ylength
6.51164
Shadow Zlength
3.40091
Level1 Name En
digestant medicinal
Level2 Name En
wind-dampness dispelling and cold dispersing medicinal
Admet Bbb Level
2
Isomeric Smiles
C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC=C(C=C2)O)O
Molecular Savol
447.536
Molecule Weight
283.35
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.90954
Admet Solubility
-2.617
Canonical Smiles
C1=CC(=CC=C1CCNC(=O)C=CC2=CC=C(C=C2)O)O
Herb Alias Names
N-p-trans-Coumaroyltyramine36417-86-4Paprazinep-coumaroyltyramineN-P-CoumaroyltyramineN-trans-Coumaroyltyraminetrans-N-(p-coumaroyl)tyramine4-coumaroyltyramine5WQM3PJ2UKN-P-Coumaroyl Tyramine
Minimized Energy
-2.53
Molecular Weight
283.120
Molecular Volume
221.92
Molecular Weight
283.322
Num Macro Chains
0
Molecular Formula
C17H17NO3
Molecular Formula
C17H17NO3
Molecular Formula
C17H17NO3
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
129.581
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.336
Admet Ext Hepatotoxic
-7.47776
Admet Unknown Alog P98
0
Molecular Surface Area
294.01
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
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
69.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.256
Admet Ext Ppb Applicability#Md
12.5681
Fda Maximum Daily Dose (Fdamdd)
0.702
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3254
Admet Ext Ppb Applicability#Mdpvalue
0.022009
Molecular Fractional Polar Surface Area
0.236
Admet Ext Hepatotoxic Applicability#Md
11.1075
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00014
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.004378
Quantitative Estimate Of Drug Likeness（Qed）
0.738