ITCMDBv1
IngredientID 5546

4-(3'-methyl-but-2'-one)oxy,n-benzoyl phenethyl amine

C20H23NO2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5546
Core Entity Id
9356
Source Entity Count
1
Preferred Name
4-(3'-methyl-but-2'-one)oxy,n-benzoyl phenethyl amine
Name En
Pubchem Id
5319528
Smiles Canonical
CC(C)=CCOc1ccc(CCNC(=O)c2ccccc2)cc1
Molecular Formula
C20H23NO2
Molecular Weight
309.4090
Inchikey
YTMPRFNRITVZFV-UHFFFAOYSA-N
Inchi
InChI=1S/C20H23NO2/c1-16(2)13-15-23-19-10-8-17(9-11-19)12-14-21-20(22)18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3,(H,21,22)
Isomeric Smiles
CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C
Cas Id
Ob Score
Mol Logp
4.0041
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
7
Drug Likeness
0.7850
Polar Surface Area
38.3300
Molecular Volume
258.9600
Alogp
4.3910

Names

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

Name
4-(3'-Methyl-but-2'-one)oxy,N-benzoyl phenethyl amine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(3'-Methyl-but-2'-one)oxy,N-benzoyl phenethyl amine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-(3'-methyl-but-2'-one)oxy,n-benzoyl phenethyl amine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(3'-methyl-but-2'-one)oxy,n-benzoyl phenethyl amine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
东风橘叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FENG JU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
BoxIeaf AtaIantia Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
106055-13-4
Role
alias
Source
HERB_v2
Preferred
No
Name
106055-13-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040763224
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763224
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL5286065
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL5286065
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94162
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94162
Role
alias
Source
HERB_v2
Preferred
No
Name
Hortiamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Hortiamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

东风橘叶DONG FENG JU YEBoxIeaf AtaIantia Leaf106055-13-4AKOS040763224CHEMBL5286065F94162Hortiamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN009912
Npass
NPC47670
Tcmid
30091
Pub Chem
5319528
Tcmbank
TCMBANKIN045434
Etcm Ingredient
4-(3'-Methyl-but-2'-one)oxy,N-benzoyl phenethyl amine
Itcmdb Generated
ITX-INGREDIENT-9E8941B7F832

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.26184
Jx
1.71839
Jy
1.76865
Bic
0.65236
Cic
1.26171
Phi
6.57405
Sic
0.72107
Log D
4.391
Sc 0
23
Sc 1
24
Sc 2
30
Alog P
4.391
Chi 0
16.4934
Chi 1
11.1479
Chi 2
9.51778
In Ch I
InChI=1S/C20H23NO2/c1-16(2)13-15-23-19-10-8-17(9-11-19)12-14-21-20(22)18-6-4-3-5-7-18/h3-11,13H,12,14-15H2,1-2H3,(H,21,22)
Mol Wt
309.409
Pmi X
46.8731
Energy
27.78
Sc 3 C
5
Sc 3 P
34
Smiles
C([H])([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])Oc1c([H])c([H])c(C([H])([H])C([H])([H])N([H])C(=O)c2c([H])c([H])c([H])c([H])c2[H])c([H])c1[H]
Zagreb
108
Chi 3 C
1.21886
Chi 3 P
7.08657
Chi V 0
13.7113
Chi V 1
7.833
Chi V 2
5.60835
Kappa 1
19.3264
Kappa 2
10.78
Kappa 3
7.61245
Mol Log P
4.004100000000003
Sc 3 Ch
0
Alog P Mr
94.483
Chi 3 Ch
0
Dipole X
-3.43282
Dipole Y
1.59487
Dipole Z
0.00013
Iac Mean
1.3392
In Ch Ikey
YTMPRFNRITVZFV-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
东风橘叶
Admet Bbb
0.586
Chi V 3 C
0.60893
Chi V 3 P
3.40014
Es Sum D O
11.925
Es Sum T N
0
E Adj Equ
277.67
E Adj Mag
354.413
Hba Count
2
Hbd Count
1
Iac Total
61.6034
Jurs Rasa
0.87073
Jurs Rncg
0.20482
Jurs Rncs
3.59912
Jurs Rpcg
0.54921
Jurs Rpcs
4.77537
Jurs Rpsa
0.12926
Jurs Sasa
564.473
Jurs Tasa
491.506
Jurs Tpsa
72.9675
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
96.3869
Shadow Xz
60.6975
Shadow Yz
18.2048
Shadow Nu
6.17197
Tcm Name2
DONG FENG JU YE
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/5517.mol2
Reference
67
Chi V 3 Ch
0
Dipole Mag
3.78521
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
5.626
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.9716
Kappa 2 Am
8.90917
Kappa 3 Am
6.08621
Num Hdonors
1
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
17.254
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.725
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.048
Es Sum Dss C
1.211
Es Sum S Ch3
4.103
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.93
Es Sum Sss N
0
Jurs Dpsa 1
-463.515
Jurs Dpsa 3
44.8209
Jurs Fnsa 1
0.91057
Jurs Fnsa 2
-1.52058
Jurs Fnsa 3
-0.07216
Jurs Fpsa 1
0.08942
Jurs Fpsa 2
0.03955
Jurs Fpsa 3
0.00724
Jurs Pnsa 1
513.994
Jurs Pnsa 2
-858.323
Jurs Pnsa 3
-40.7305
Jurs Ppsa 1
50.479
Jurs Ppsa 3
4.09036
Jurs Wnsa 1
290.136
Jurs Wnsa 2
-484.5
Jurs Wnsa 3
-22.9913
Jurs Wpsa 1
28.494
Jurs Wpsa 3
2.3089
Num Pi Bonds
0
Tcm Name En
BoxIeaf AtaIantia Leaf
Admet Psa 2 D
39.041
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.007
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
3
Num H Donors
1
Admet Alog P98
4.391
Admet Ext Ppb
9.25923
Drug Likeness
0.785
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
2
Num Fragments
1
Num Hydrogens
23
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
4.04279
Shadow Xyfrac
0.66721
Shadow Xzfrac
0.85026
Shadow Yzfrac
0.77777
Strain Energy
30.87
Es Count Ss Ch2
3
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
309.173
Molecular Sasa
564.697
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.9904
Shadow Ylength
6.88231
Shadow Zlength
3.40091
Admet Bbb Level
1
Isomeric Smiles
CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C
Molecular Savol
493.635
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.75442
Admet Solubility
-4.586
Canonical Smiles
CC(=CCOC1=CC=C(C=C1)CCNC(=O)C2=CC=CC=C2)C
Herb Alias Names
Hortiamide106055-13-4CHEMBL5286065AKOS040763224F94162
Minimized Energy
-3.09
Molecular Weight
309.170
Molecular Volume
258.96
Molecular Weight
309.402
Num Macro Chains
0
Molecular Formula
C20H23NO2
Molecular Formula
C20H23NO2
Molecular Formula
C20H23NO2
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
64.6086
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-5.752
Admet Ext Hepatotoxic
-7.4203
Admet Unknown Alog P98
0
Molecular Surface Area
345.23
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
38.33
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.114
Admet Ext Ppb Applicability#Md
13.3602
Fda Maximum Daily Dose (Fdamdd)
0.091
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5445
Admet Ext Ppb Applicability#Mdpvalue
0.00152
Molecular Fractional Polar Surface Area
0.111
Admet Ext Hepatotoxic Applicability#Md
13.7998
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.785