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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17183
- Core Entity Id
- 22270
- Source Entity Count
- 1
- Preferred Name
- Dihydro-n-caffeoyltyramine
- Name En
- Dihydro-N-caffeoyltyramine
- Pubchem Id
- 16119668
- Smiles Canonical
- C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O
- Molecular Formula
- C17H19NO4
- Molecular Weight
- 301.3420
- Inchikey
- RIYORZPRGANLCW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)
- Isomeric Smiles
- C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.0949
- Num H Donors
- 4
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6150
- Polar Surface Area
- 89.7900
- Molecular Volume
- 244.9000
- Alogp
- 1.7410
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydro-N-Caffeoyltyramine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-N-Caffeoyltyramine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydro-n-caffeoyltyramine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydro-n-caffeoyltyramine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dihydro-n-caffeoyltyramine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
dihydro-n-caffeoyltyramine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)benzenepropanamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-Dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)benzenepropanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
501939-19-1
Role
alias
Source
HERB_v2
Preferred
No
Name
501939-19-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
9BS8U8P69Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
9BS8U8P69Q
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzenepropanamide, 3,4-dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzenepropanamide, 3,4-dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:186951
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:186951
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL208465
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL208465
Role
alias
Source
HERB_v2
Preferred
No
Name
P-coumaric acid derivative 4
Role
alias
Source
HERB_v2
Preferred
No
Name
P-coumaric acid derivative 4
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2378518
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2378518
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-9BS8U8P69Q
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-9BS8U8P69Q
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-Dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)benzenepropanamide501939-19-19BS8U8P69QBenzenepropanamide, 3,4-dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)-CHEBI:186951CHEMBL208465P-coumaric acid derivative 4SCHEMBL2378518UNII-9BS8U8P69Q
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023934
Npass
NPC268572
Tcmid
29401
Sym Map
SMIT23568
Pub Chem
16119668
Tcmbank
TCMBANKIN039219
Etcm Ingredient
dihydro-n-caffeoyltyramine
Itcmdb Generated
ITX-INGREDIENT-10A46B4F6AA3ITX-INGREDIENT-C9A59E9FE661
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
1.68472
Jy
1.74378
Bic
0.73507
Cic
0.85249
Phi
5.65808
Sic
0.80883
Log D
1.738
Sc 0
22
Sc 1
23
Sc 2
30
Type
Other ingredients
Alog P
1.741
Chi 0
15.9494
Chi 1
10.5417
Chi 2
9.37297
In Ch I
InChI=1S/C17H19NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-3,5-7,11,19-21H,4,8-10H2,(H,18,22)
Mol Wt
301.342
Pmi X
55.7633
Energy
18.53
Sc 3 C
6
Sc 3 P
34
Smiles
C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O
Zagreb
106
37 Flag
37
Chi 3 C
1.457
Chi 3 P
7.21921
Chi V 0
12.0674
Chi V 1
7.0759
Chi V 2
5.12562
C Count
17
Kappa 1
18.3403
Kappa 2
9.33333
Kappa 3
6.57439
Mol Log P
2.0949
N Count
1
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
87.568
Chi 3 Ch
0
Dipole X
0.25435
Dipole Y
2.62819
Dipole Z
-0.14562
Iac Mean
1.49907
In Ch Ikey
RIYORZPRGANLCW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Admet Bbb
-1.08
Chi V 3 C
0.531
Chi V 3 P
3.37004
Es Sum D O
11.689
Es Sum T N
0
E Adj Equ
269.87
E Adj Mag
354.413
Hba Count
1
Hbd Count
4
Iac Total
61.4621
Jurs Rasa
0.60606
Jurs Rncg
0.174
Jurs Rncs
8.38993
Jurs Rpcg
0.46529
Jurs Rpcs
3.82092
Jurs Rpsa
0.39393
Jurs Sasa
530.825
Jurs Tasa
321.713
Jurs Tpsa
209.113
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
88.6349
Shadow Xz
59.9295
Shadow Yz
21.0381
Shadow Nu
4.82601
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/dihydro-N-caffeoyltyramine.mol2
Chi V 3 Ch
0
Dipole Mag
2.64448
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
27.842
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1655
Kappa 2 Am
7.70019
Kappa 3 Am
5.25801
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
6.848
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.252
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.28
Es Sum Dss C
-0.391
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.769
Es Sum Sss N
0
Jurs Dpsa 1
-369.003
Jurs Dpsa 3
82.6185
Jurs Fnsa 1
0.84757
Jurs Fnsa 2
-1.76589
Jurs Fnsa 3
-0.14787
Jurs Fpsa 1
0.15242
Jurs Fpsa 2
0.07708
Jurs Fpsa 3
0.00778
Jurs Pnsa 1
449.914
Jurs Pnsa 2
-937.377
Jurs Pnsa 3
-78.4885
Jurs Ppsa 1
80.9113
Jurs Ppsa 3
4.13
Jurs Wnsa 1
238.826
Jurs Wnsa 2
-497.583
Jurs Wnsa 3
-41.6637
Jurs Wpsa 1
42.9498
Jurs Wpsa 3
2.19231
Num Pi Bonds
0
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
1.472
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.099
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
1.741
Admet Ext Ppb
-5.24012
Drug Likeness
0.615
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
4
Es Count Dss C
3
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
19
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
4.79225
Shadow Xyfrac
0.62244
Shadow Xzfrac
0.74603
Shadow Yzfrac
0.71299
Strain Energy
18.07
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
301.131
Molecular Sasa
518.946
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6895
Shadow Ylength
7.2322
Shadow Zlength
4.07988
Admet Bbb Level
3
Isomeric Smiles
C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O
Molecular Savol
457.424
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.98786
Admet Solubility
-1.486
Canonical Smiles
C1=CC(=CC=C1CCNC(=O)CCC2=CC(=C(C=C2)O)O)O
Herb Alias Names
9BS8U8P69Q501939-19-1UNII-9BS8U8P69Q3,4-Dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)benzenepropanamideBenzenepropanamide, 3,4-dihydroxy-N-(2-(4-hydroxyphenyl)ethyl)-P-coumaric acid derivative 4CHEMBL208465SCHEMBL2378518CHEBI:186951
Minimized Energy
0.46
Molecular Weight
301.130
Molecular Volume
244.9
Molecular Weight
301.337
Num Macro Chains
0
Molecular Formula
C17H19NO4
Molecular Formula
C17H19NO4
Molecular Formula
C17H19NO4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
-3.754
Admet Ext Hepatotoxic
-5.99164
Admet Unknown Alog P98
0
Molecular Surface Area
307.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
89.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.318
Admet Ext Ppb Applicability#Md
13.0554
Fda Maximum Daily Dose (Fdamdd)
0.270
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.4815
Admet Ext Ppb Applicability#Mdpvalue
0.004634
Molecular Fractional Polar Surface Area
0.291
Admet Ext Hepatotoxic Applicability#Md
11.8209
Admet Ext Cyp2 D6 Applicability#Mdpvalue
8e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000332
Quantitative Estimate Of Drug Likeness（Qed）
0.615