ITCMDBv1
IngredientID 10935

Anomalamide

C27H28N2O4

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Herb: 12Ingredient: 1Target: 7Links: 19
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
10935
Core Entity Id
15318
Source Entity Count
1
Preferred Name
Anomalamide
Name En
Pubchem Id
10026486
Smiles Canonical
CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Molecular Formula
C27H28N2O4
Molecular Weight
444.5310
Inchikey
VZPAURMDJZOGHU-DQEYMECFSA-N
Inchi
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1
Isomeric Smiles
CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Cas Id
56121-42-7
Ob Score
58.0160
Mol Logp
3.3183
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
10
Drug Likeness
0.4700
Polar Surface Area
84.5000
Molecular Volume
354.6600
Alogp
3.9110

Names

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

Name
N-Benzoylphenylalanyl-L-Phenylalaninol Acetate
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Anomalamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Anomalamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Anomalamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Asperglaucide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Asperglaucide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Asperglaucide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aurantiamide Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Aurantiamide acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Aurantiamide acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-Benzoylphenylalanyl-L-Phenylalaninol Acetate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-benzoylphenylalanyl-l-phenylalaninol acetate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-benzoylphenylalanyl-l-phenylalaninol acetate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
anomalamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
anomalamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
asperglaucide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
asperglaucide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
aurantiamide acetate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
aurantiamide,acetate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
枸杞根皮(地骨皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU QI GEN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Wolfberry Root-bark
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(S)-2-((S)-2-Benzamido-3-phenylpropanamido)-3-phenylpropyl acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-((S)-2-Benzamido-3-phenylpropanamido)-3-phenylpropyl acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
2Z6NA534YE
Role
alias
Source
itcmdb_public
Preferred
No
Name
2Z6NA534YE
Role
alias
Source
HERB_v2
Preferred
No
Name
56121-42-7
Role
alias
Source
HERB_v2
Preferred
No
Name
56121-42-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NT07U
Role
alias
Source
TCMBank
Preferred
No
Name
Asperglaucide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Asperglaucide
Role
alias
Source
HERB_v2
Preferred
No
Name
Asperglaucide
Role
alias
Source
TCMBank
Preferred
No
Name
Asperglaucide, Lyciumamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Asperglaucide, Lyciumamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aurantiamide acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Aurantiamide acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
C27H28N2O4
Role
alias
Source
itcmdb_public
Preferred
No
Name
C27H28N2O4
Role
alias
Source
HERB_v2
Preferred
No
Name
Lyciumamide
Role
alias
Source
HERB_v2
Preferred
No
Name
Lyciumamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoyl-1-phenylalanyl-1-phenylalaninol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzoyl-1-phenylalanyl-1-phenylalaninol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoyl-L-phenylalanyl-L-phenylalinol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoyl-L-phenylalanyl-L-phenylalinol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzoyl-phe-phe-ol-acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Benzoyl-phe-phe-ol-acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoylphenylalanylphenylalinol acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Benzoylphenylalanylphenylalinol acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
N-benzoylphenylalanyl-L-phenylalaninol acetate
Role
alias
Source
TCMBank
Preferred
No
Name
TMC-58A
Role
alias
Source
itcmdb_public
Preferred
No
Name
TMC-58A
Role
alias
Source
HERB_v2
Preferred
No
Name
Tifentai
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tifentai
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate
Role
alias
Source
TCMBank
Preferred
No
Name
[(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
aurantiamide acetate
Role
alias
Source
TCMBank
Preferred
No
Name
aurentiamide acetate
Role
alias
Source
TCMBank
Preferred
No
Name
lyciumamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
枸杞
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lycium barbarum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

N-Benzoylphenylalanyl-L-Phenylalaninol AcetateAsperglaucideAurantiamide Acetateaurantiamide,acetate枸杞根皮(地骨皮)GOU QI GEN PIChinese Wolfberry Root-bark(S)-2-((S)-2-Benzamido-3-phenylpropanamido)-3-phenylpropyl acetate2Z6NA534YE56121-42-7AC1NT07UAsperglaucide, LyciumamideC27H28N2O4LyciumamideN-Benzoyl-1-phenylalanyl-1-phenylalaninol acetateN-Benzoyl-L-phenylalanyl-L-phenylalinol acetateN-Benzoyl-phe-phe-ol-acetateN-Benzoylphenylalanylphenylalinol acetateTMC-58ATifentai[(2R)-2-[[[(2S)-2-benzamido-3-phenylpropanoyl]amino]methyl]-3-phenylpropyl] acetate[(2S)-2-[(2-benzamido-3-phenylpropanoyl)amino]-3-phenylpropyl] acetate[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-3-phenylpropyl] acetateaurentiamide acetate枸杞Lycium barbarum13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
56121-42-7
Herb
HBIN016253HBIN017128HBIN017356HBIN036421
Npass
NPC113877NPC60548NPC72697
Tcmid
1345250133231937036
Tcmsp
MOL001677MOL002224MOL007415
Sym Map
SMIT00492SMIT04053SMIT08856SMIT14318SMIT25598
Pub Chem
1002648612431913855372138553739832120
Tcmbank
TCMBANKIN000119TCMBANKIN041386TCMBANKIN044359TCMBANKIN059034TCMBANKIN005116
Etcm Ingredient
anomalamideasperglaucideaurantiamide acetateaurantiamide,acetatelyciumamide
Itcmdb Generated
ITX-INGREDIENT-134FC1C28CE2ITX-INGREDIENT-3521B1585290ITX-INGREDIENT-4EE52B07E753ITX-INGREDIENT-536B5F3985CDITX-INGREDIENT-63B31193E164ITX-INGREDIENT-7E5725B434BEITX-INGREDIENT-D115A8D3AA20ITX-INGREDIENT-F7F8EFA158B8ITX-INGREDIENT-4837EF8CFCCAITX-INGREDIENT-6E6499FEDC20

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.26275
Jx
1.7118
Jy
1.77519
Bic
0.58739
Cic
1.78163
Phi
8.91193
Sic
0.6468
Log D
3.911
Sc 0
33
Sc 1
35
Sc 2
45
Type
Other ingredients
Alog P
3.911
Chi 0
23.468
Chi 1
16.008
Chi 2
13.9008
In Ch I
InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m0/s1InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25-/m1/s1InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1
Mol Wt
444.5310000000001
Pmi X
504.896664.506
Energy
50.6853.07
Sc 3 C
8
Sc 3 P
53
Smiles
CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3c1([H])c([H])c([H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])OC(C([H])([H])[H])=O)N([H])C(=O)[C@]([H])(C([H])([H])c2c([H])c([H])c([H])c([H])c2[H])N([H])C(=O)c3c([H])c([H])c([H])c([H])c3[H])c1[H]
Zagreb
160
37 Flag
37
Chi 3 C
1.82535
Chi 3 P
10.5435
Chi V 0
18.5693
Chi V 1
10.8851
Chi V 2
7.77961
C Count
27
Kappa 1
27.5853
Kappa 2
15.1862
Kappa 3
10.2528
Mol Log P
3.318300000000002
N Count
2
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
125.932
Chi 3 Ch
0
Dipole X
-5.432510.82116
Dipole Y
6.345466.79711
Dipole Z
0.478430.77645
Iac Mean
1.45552
In Ch Ikey
VZPAURMDJZOGHU-DQEYMECFSA-NVZPAURMDJZOGHU-JWQCQUIFSA-NVZPAURMDJZOGHU-SKCDSABHSA-N
Is Chiral
0
Ob Score
58.01658.01629658.0162962458.016296; 58.38079458.3807943758.381
Suppress
0
Tcm Name
枸杞根皮(地骨皮)海藻
Admet Bbb
-0.313
Chi V 3 C
0.75872
Chi V 3 P
5.09953
Es Sum D O
37.446
Es Sum T N
0
E Adj Equ
463.956
E Adj Mag
584.267
Hba Count
4
Hbd Count
2
Iac Total
88.7871
Jurs Rasa
0.832620.84576
Jurs Rncg
0.11518
Jurs Rncs
0.44430.98734
Jurs Rpcg
0.25209
Jurs Rpcs
1.704882.43554
Jurs Rpsa
0.154230.16737
Jurs Sasa
654.815678.782
Jurs Tasa
553.82565.171
Jurs Tpsa
100.996113.611
Num Atoms
33
Num Bonds
35
Num Rings
3
Shadow Xy
121.366124.473
Shadow Xz
63.283667.4633
Shadow Yz
55.239460.9436
Shadow Nu
2.753833.27172
Tcm Name2
GOU QI GEN PISargassum pallidum
V Adj Equ
374.836
V Adj Mag
429.05
Mol2 Path
/TCM_database/2007_3d_all/01345.mol2/TCM_database/9.化痰止咳平喘药(34-34)/2.清化热痰药(15-15)/海藻/Sargassum pallidum/structure/aurantiamide acetate.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
6.445318.71446
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
5.184
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.884
Kappa 2 Am
12.3134
Kappa 3 Am
8.01397
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
3
Es Count T N
0
Es Sum Aa Ch
27.925
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.4
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.081
Es Sum S Ch3
1.333
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
5.824
Es Sum Sss N
0
Jurs Dpsa 1
-413.289-464.79
Jurs Dpsa 3
56.044960.7549
Jurs Fnsa 1
0.815570.84237
Jurs Fnsa 2
-2.22503-2.29813
Jurs Fnsa 3
-0.07263-0.07862
Jurs Fpsa 1
0.157620.18442
Jurs Fpsa 2
0.161130.18852
Jurs Fpsa 3
0.010890.01296
Jurs Pnsa 1
534.052571.786
Jurs Pnsa 2
-1456.98-1559.93
Jurs Pnsa 3
-47.5571-53.3602
Jurs Ppsa 1
106.996120.763
Jurs Ppsa 3
7.394748.48775
Jurs Wnsa 1
349.706388.118
Jurs Wnsa 2
-1058.85-954.055
Jurs Wnsa 3
-31.1411-36.2199
Jurs Wpsa 1
72.62779.0775
Jurs Wpsa 3
5.019415.55791
Num Pi Bonds
0
Tcm Name En
Chinese Wolfberry Root-barkSargassum pallidum
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
2.清化热痰药(15-15)
Admet Psa 2 D
86.452
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
0.863
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.231
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.911
Admet Ext Ppb
-6.55544
Drug Likeness
0.47
Es Count Aa Ch
15
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
0
Es Count Dss C
3
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
2
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
18
Organic Count
33
Rad Of Gyration
3.884.81872
Shadow Xyfrac
0.48580.50608
Shadow Xzfrac
0.690870.72236
Shadow Yzfrac
0.699820.70535
Strain Energy
52.8152.9
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
444.205
Molecular Sasa
716.65
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.532217.8741
Shadow Ylength
14.334815.4399
Shadow Zlength
5.463195.64023
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
clearing and heat-phlegm resolving medicinal
Admet Bbb Level
2
Isomeric Smiles
CC(=O)OC[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Molecular Savol
630.282
Molecule Weight
444.57
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.23585
Admet Solubility
-4.266
Canonical Smiles
CC(=O)OCC(CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Minimized Energy
-2.130.17
Molecular Weight
444.200458.220
Molecular Volume
354.66355.34
Molecular Weight
444.52444.522
Molecule Formula
C27H28N2O4C28H30N2O4
Num Macro Chains
0
Molecular Formula
C27H28N2O4C28H30N2O4
Molecular Formula
C27H28N2O4
Molecular Formula
C27H28N2O4
Num Rotatable Bonds
10
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
33
Num Explicit Bonds
35
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
11
Molecular Polar Sasa
133.374
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.309
Admet Ext Hepatotoxic
-6.266
Admet Unknown Alog P98
0
Molecular Surface Area
461.51
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
84.5
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.186
Admet Ext Ppb Applicability#Md
14.078
Fda Maximum Daily Dose (Fdamdd)
0.1650.2370.429
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6247
Admet Ext Ppb Applicability#Mdpvalue
7.3e-05
Molecular Fractional Polar Surface Area
0.183
Admet Ext Hepatotoxic Applicability#Md
11.4295
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000731
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001448
Quantitative Estimate Of Drug Likeness（Qed）
0.4300.470