ITCMDBv1
IngredientID 37087

(z)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide

C17H17NO4

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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37087
Core Entity Id
44426
Source Entity Count
1
Preferred Name
(z)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide
Name En
Pubchem Id
16119508
Smiles Canonical
C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
Molecular Formula
C17H17NO4
Molecular Weight
299.3260
Inchikey
VSHUQLRHTJOKTA-YWEYNIOJSA-N
Inchi
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4-
Isomeric Smiles
C1=CC(=CC=C1CCNC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
Cas Id
Ob Score
113.2500
Mol Logp
2.1755
Num H Donors
4
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.5030
Polar Surface Area
89.7900
Molecular Volume
227.0600
Alogp
2.6840

Names

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

Name
(Z)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-Hydroxyphenyl)Ethyl]Acrylamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(z)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(z)-3-(3,4-dihydroxyphenyl)-n-[2-(4-hydroxyphenyl)ethyl]acrylamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(Z)-3-(3,4-dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
219773-48-5
Role
alias
Source
HERB_v2
Preferred
No
Name
219773-48-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101315291
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101315291
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1917356
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL1917356
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-caffeoyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-caffeoyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-n-caffeoyltyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-n-caffeoyltyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-N-caffeoyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
地骨皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lycium chinense
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cortex Lycii
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(Z)-3-(3,4-dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamide(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide219773-48-5DTXSID101315291SCHEMBL1917356cis-caffeoyltyraminecis-n-caffeoyltyramine地骨皮Lycium chinenseCortex Lycii2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN048756
Npass
NPC251387
Tcmsp
MOL008568
Sym Map
SMIT09836
Pub Chem
16119508
Tcmbank
TCMBANKIN026969TCMBANKIN030782
Etcm Ingredient
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]acrylamidecis-n-caffeoyltyramine
Itcmdb Generated
ITX-INGREDIENT-6E961151E390ITX-INGREDIENT-3B694CE7C664ITX-INGREDIENT-91DEE0F90714

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.26558
Jx
1.75921
Jy
1.8212
Bic
0.65915
Cic
1.19384
Phi
5.43349
Sic
0.73228
Log D
2.674
Sc 0
22
Sc 1
23
Sc 2
30
Type
Other ingredients
Alog P
2.684
Chi 0
15.9494
Chi 1
10.5417
Chi 2
9.37296
In Ch I
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4-
Mol Wt
299.326
Pmi X
131.042
Energy
36.09
Sc 3 C
6
Sc 3 P
34
Smiles
c1([H])c([H])c(\C([H])=C([H])/C(=O)N([H])C([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c([H])c2[H])c([H])c(O[H])c1O[H]
Zagreb
106
37 Flag
37
Chi 3 C
1.457
Chi 3 P
7.21921
Chi V 0
11.8603
Chi V 1
6.80213
Chi V 2
4.78896
C Count
17
Kappa 1
18.3403
Kappa 2
9.33333
Kappa 3
6.57439
Mol Log P
2.175500000000001
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
84.303
Chi 3 Ch
0
Dipole X
2.91839
Dipole Y
-4.5049
Dipole Z
0.00095
Iac Mean
1.51684
In Ch Ikey
VSHUQLRHTJOKTA-YWEYNIOJSA-N
Is Chiral
0
Ob Score
113.25113.2504666113.250467
Suppress
0
Tcm Name
地骨皮
Admet Bbb
-0.789
Chi V 3 C
0.47663
Chi V 3 P
3.07587
Es Sum D O
11.662
Es Sum T N
0
E Adj Equ
269.87
E Adj Mag
354.413
Hba Count
1
Hbd Count
4
Iac Total
59.1569
Jurs Rasa
0.6293
Jurs Rncg
0.17421
Jurs Rncs
9.10932
Jurs Rpcg
0.44756
Jurs Rpcs
3.99961
Jurs Rpsa
0.37069
Jurs Sasa
508.917
Jurs Tasa
320.264
Jurs Tpsa
188.653
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
88.0159
Shadow Xz
45.6298
Shadow Yz
23.0722
Shadow Nu
4.70611
Tcm Name2
Lycium chinense
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/地骨皮/Lycium chinense/structure/cis-N-caffeoyltyramine.mol2
Chi V 3 Ch
0
Dipole Mag
5.36759
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
27.716
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.9102
Kappa 2 Am
7.51323
Kappa 3 Am
5.10962
Num Hdonors
4
Num Chains
5
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
11.137
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.424
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.914
Es Sum Dss C
-0.245
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.741
Es Sum Sss N
0
Jurs Dpsa 1
-362.552
Jurs Dpsa 3
76.3247
Jurs Fnsa 1
0.85619
Jurs Fnsa 2
-1.7738
Jurs Fnsa 3
-0.14139
Jurs Fpsa 1
0.1438
Jurs Fpsa 2
0.0757
Jurs Fpsa 3
0.00858
Jurs Pnsa 1
435.735
Jurs Pnsa 2
-902.714
Jurs Pnsa 3
-71.9553
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
4.36935
Jurs Wnsa 1
221.753
Jurs Wnsa 2
-459.406
Jurs Wnsa 3
-36.6193
Jurs Wpsa 1
37.2438
Jurs Wpsa 3
2.22364
Num Pi Bonds
0
Tcm Name En
Cortex Lycii
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
92.557
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.147
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
5
Num H Donors
4
Admet Alog P98
2.684
Admet Ext Ppb
-1.32058
Drug Likeness
0.503
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
4
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
4.07293
Shadow Xyfrac
0.64513
Shadow Xzfrac
0.83813
Shadow Yzfrac
0.79586
Strain Energy
30.83
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
299.116
Molecular Sasa
515.394
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0066
Shadow Ylength
8.52339
Shadow Zlength
3.40123
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CCNC(=O)/C=C\C2=CC(=C(C=C2)O)O)O
Molecular Savol
456.668
Molecule Weight
299.35
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.00391
Admet Solubility
-2.314
Canonical Smiles
C1=CC(=CC=C1CCNC(=O)C=CC2=CC(=C(C=C2)O)O)O
Herb Alias Names
cis-caffeoyltyramine219773-48-5(Z)-3-(3,4-dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)prop-2-enamide(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamidecis-n-caffeoyltyramineSCHEMBL1917356DTXSID101315291
Minimized Energy
5.26
Molecular Weight
299.120
Molecular Volume
227.06
Molecular Weight
299.35
Num Macro Chains
0
Molecular Formula
C17H17NO4
Molecular Formula
C17H17NO4
Molecular Formula
C17H17NO4
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
165.083
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.823
Admet Ext Hepatotoxic
-7.44753
Admet Unknown Alog P98
0
Molecular Surface Area
305.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
89.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.32
Admet Ext Ppb Applicability#Md
12.643
Fda Maximum Daily Dose (Fdamdd)
0.640
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.3054
Admet Ext Ppb Applicability#Mdpvalue
0.017639
Molecular Fractional Polar Surface Area
0.294
Admet Ext Hepatotoxic Applicability#Md
11.0516
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000147
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.005253
Quantitative Estimate Of Drug Likeness（Qed）
0.503