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Herb: 4Ingredient: 1Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21551
- Core Entity Id
- 27140
- Source Entity Count
- 1
- Preferred Name
- Hmp-hmpep
- Name En
- Pubchem Id
- 5352115
- Smiles Canonical
- COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O
- Molecular Formula
- C19H21NO5
- Molecular Weight
- 343.3790
- Inchikey
- GRXBVKANHNUZNL-VMPITWQZSA-N
- Inchi
- InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
- Isomeric Smiles
- COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
- Cas Id
- 83608-86-0
- Ob Score
- 7.2737
- Mol Logp
- 2.4871
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6720
- Polar Surface Area
- 88.0200
- Molecular Volume
- 269.5900
- Alogp
- 2.8930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hmp-Hmpep
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hmp-hmpep
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hmp-hmpep
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hmp-hmpep
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
78510-19-7
Role
alias
Source
HERB_v2
Preferred
No
Name
78510-19-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67408
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67408
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL226588
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL226588
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Feruloyl-3-methoxytyramine, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Feruloyl-3-methoxytyramine, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Feruloyl-3-methoxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-trans-Feruloyl-3-methoxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-Feruloyl-3-methyldopamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-trans-Feruloyl-3-methyldopamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-trans-feruloylmethoxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-trans-feruloylmethoxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC723670
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC723670
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-feruloyl-3-methoxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
n-feruloyl-3-methoxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-feruloylmethoxytyramine
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-feruloylmethoxytyramine
Role
alias
Source
HERB_v2
Preferred
No
Name
韭子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Onion Seed
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]acrylamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide
Role
alias
Source
TCMBank
Preferred
No
Name
2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide
Role
alias
Source
TCMBank
Preferred
No
Name
83608-86-0
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
78510-19-7CHEBI:67408CHEMBL226588N-Feruloyl-3-methoxytyramine, (E)-N-trans-Feruloyl-3-methoxytyramineN-trans-Feruloyl-3-methyldopamineN-trans-feruloylmethoxytyramineNSC723670n-feruloyl-3-methoxytyraminetrans-feruloylmethoxytyramine韭子JIU ZITuber Onion Seed(E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide(E)-3-(4-hydroxy-3-methoxy-phenyl)-N-[2-(4-hydroxy-3-methoxy-phenyl)ethyl]acrylamide(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]prop-2-enamide2-Propenamide, 3-(4-hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-, (E)-3-(4-Hydroxy-3-methoxyphenyl)-N-(2-(4-hydroxy-3-methoxyphenyl)ethyl)-2-propenamide83608-86-0
Cross References
Trusted external identifiers retained for this final record.
Cas
83608-86-0
Herb
HBIN029446HBIN037547
Npass
NPC214869
Tcmid
7776
Tcmsp
MOL012524
Sym Map
SMIT13270
Pub Chem
5352115
Tcmbank
TCMBANKIN051726TCMBANKIN061635
Etcm Ingredient
Hmp-hmpep
Itcmdb Generated
ITX-INGREDIENT-BDD35B2AE2D9ITX-INGREDIENT-05EFE8476A97
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68385
Jx
1.79659
Jy
1.88182
Bic
0.7241
Cic
0.96
Phi
6.85064
Sic
0.79327
Log D
2.889
Sc 0
25
Sc 1
26
Sc 2
34
Type
Other ingredients
Alog P
2.893
Chi 0
18.2338
Chi 1
12.0284
Chi 2
10.2628
In Ch I
InChI=1S/C19H21NO5/c1-24-17-11-13(3-6-15(17)21)5-8-19(23)20-10-9-14-4-7-16(22)18(12-14)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+
Mol Wt
343.379
Pmi X
102.568
Cas Id
83608-86-0
Energy
30.68
Sc 3 C
7
Sc 3 P
41
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(N([H])C([H])([H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c([H])c2[H])=O)c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
120
Chi 3 C
1.50166
Chi 3 P
8.36791
Chi V 0
14.1522
Chi V 1
7.71994
Chi V 2
5.31184
Kappa 1
21.3018
Kappa 2
10.9827
Kappa 3
6.91017
Mol Log P
2.4871
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
95.535
Chi 3 Ch
0
Dipole X
0.17594
Dipole Y
0.95053
Dipole Z
0.00006
Iac Mean
1.51141
In Ch Ikey
GRXBVKANHNUZNL-VMPITWQZSA-N
Is Chiral
0
Ob Score
7.2736935557.274
Suppress
0
Tcm Name
韭子
Admet Bbb
-0.677
Chi V 3 C
0.51995
Chi V 3 P
3.58797
Es Sum D O
11.861
Es Sum T N
0
E Adj Equ
318.307
E Adj Mag
413.947
Hba Count
3
Hbd Count
3
Iac Total
69.5249
Jurs Rasa
0.67706
Jurs Rncg
0.15335
Jurs Rncs
7.09828
Jurs Rpcg
0.31431
Jurs Rpcs
2.73297
Jurs Rpsa
0.32293
Jurs Sasa
584.671
Jurs Tasa
395.861
Jurs Tpsa
188.809
Num Atoms
25
Num Bonds
26
Num Rings
2
Shadow Xy
101.87
Shadow Xz
56.2496
Shadow Yz
22.5895
Shadow Nu
5.78508
Tcm Name2
JIU ZI
V Adj Equ
258.347
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/8684.mol2
Reference
782
Chi V 3 Ch
0
Dipole Mag
0.96668
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
19.091
Es Sum Ss O
10.072
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.8233
Kappa 2 Am
9.0986
Kappa 3 Am
5.51016
Num Hdonors
3
Num Chains
6
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
9.914
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.583
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.059
Es Sum Dss C
-0.225
Es Sum S Ch3
2.955
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.783
Es Sum Sss N
0
Jurs Dpsa 1
-181.805
Jurs Dpsa 3
77.8431
Jurs Fnsa 1
0.65547
Jurs Fnsa 2
-1.53102
Jurs Fnsa 3
-0.11507
Jurs Fpsa 1
0.34452
Jurs Fpsa 2
0.25827
Jurs Fpsa 3
0.01807
Jurs Pnsa 1
383.238
Jurs Pnsa 2
-895.141
Jurs Pnsa 3
-67.2751
Jurs Ppsa 1
201.433
Jurs Ppsa 3
10.568
Jurs Wnsa 1
224.068
Jurs Wnsa 2
-523.363
Jurs Wnsa 3
-39.3338
Jurs Wpsa 1
117.772
Jurs Wpsa 3
6.17878
Num Pi Bonds
0
Tcm Name En
Tuber Onion Seed
Admet Psa 2 D
89.602
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.068
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
6
Num H Donors
3
Admet Alog P98
2.893
Admet Ext Ppb
2.30175
Drug Likeness
0.672
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
2
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
5
Num Fragments
1
Num Hydrogens
21
Num Ring Bonds
12
Organic Count
25
Rad Of Gyration
5.14317
Shadow Xyfrac
0.62073
Shadow Xzfrac
0.84062
Shadow Yzfrac
0.79629
Strain Energy
34.01
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
343.142
Molecular Sasa
578.13
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6749
Shadow Ylength
8.34122
Shadow Zlength
3.40097
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=CC(=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O
Molecular Savol
509.173
Molecule Weight
343.41
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.99553
Admet Solubility
-2.981
Canonical Smiles
COC1=C(C=CC(=C1)CCNC(=O)C=CC2=CC(=C(C=C2)O)OC)O
Herb Alias Names
N-trans-Feruloyl-3-methoxytyramine78510-19-7N-trans-feruloylmethoxytyraminen-feruloyl-3-methoxytyramineNSC723670N-Feruloyl-3-methoxytyramine, (E)-trans-feruloylmethoxytyramineCHEMBL226588CHEBI:67408N-trans-Feruloyl-3-methyldopamine
Minimized Energy
-3.33
Molecular Weight
343.140
Molecular Volume
269.59
Molecular Weight
343.374
Num Macro Chains
0
Molecular Formula
C19H21NO5
Molecular Formula
C19H21NO5
Molecular Formula
C19H21NO5
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
141.642
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.433
Admet Ext Hepatotoxic
-8.45588
Admet Unknown Alog P98
0
Molecular Surface Area
364.73
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
6
Molecular Polar Surface Area
88.02
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.245
Admet Ext Ppb Applicability#Md
13.1941
Fda Maximum Daily Dose (Fdamdd)
0.845
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5886
Admet Ext Ppb Applicability#Mdpvalue
0.002827
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
11.71
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000511
Quantitative Estimate Of Drug Likeness（Qed）
0.672