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Herb: 2Ingredient: 1Target: 12Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30083
- Core Entity Id
- 36623
- Source Entity Count
- 1
- Preferred Name
- Piperlonguminine
- Name En
- Pubchem Id
- 276752
- Smiles Canonical
- CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2
- Molecular Formula
- C16H19NO3
- Molecular Weight
- 273.3320
- Inchikey
- WHAAPCGHVWVUEX-GGWOSOGESA-N
- Inchi
- InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+
- Isomeric Smiles
- CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
- Cas Id
- 1479576
- Ob Score
- 30.7110
- Mol Logp
- 2.7569
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6630
- Polar Surface Area
- 47.5600
- Molecular Volume
- 225.6900
- Alogp
- 2.9330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperlonguminine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piperlonguminine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piperlonguminine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperlonguminine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piperlonguminine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-isobutylpenta-2,4-dienamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E)-Piperlonguminine
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E)-Piperlonguminine
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide
Role
alias
Source
TCMBank
Preferred
No
Name
5-(1,3-benzodioxol-5-yl)-N-isobutylpenta-2,4-dienamide
Role
alias
Source
TCMBank
Preferred
No
Name
5-BENZO[1,3]DIOXOL-5-YL-N-(2-METHYLPROPYL)PENTA-2,4-DIENAMIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
5-BENZO[1,3]DIOXOL-5-YL-N-(2-METHYLPROPYL)PENTA-2,4-DIENAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
5950-12-9
Role
alias
Source
TCMBank
Preferred
No
Name
5950-12-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5950-12-9
Role
alias
Source
HERB_v2
Preferred
No
Name
HN39MC8KIO
Role
alias
Source
HERB_v2
Preferred
No
Name
HN39MC8KIO
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Isobutylpiperamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Isobutylpiperamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-125178
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-125178
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC125178
Role
alias
Source
TCMBank
Preferred
No
Name
Piperamide, N-isobutyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperamide, N-isobutyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperlonguminin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperlonguminin
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperlonguminine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-isobutylpenta-2,4-dienamide(E,E)-Piperlonguminine5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamide5-(1,3-benzodioxol-5-yl)-N-isobutylpenta-2,4-dienamide5-BENZO[1,3]DIOXOL-5-YL-N-(2-METHYLPROPYL)PENTA-2,4-DIENAMIDE5950-12-9HN39MC8KION-IsobutylpiperamideNSC-125178NSC125178Piperamide, N-isobutyl-Piperlonguminin
Cross References
Trusted external identifiers retained for this final record.
Cas
5950-12-9
Herb
HBIN040086
Npass
NPC207541
Tcmid
17447
Tcmsp
MOL001559
Sym Map
SMIT03953
Tcm Id
1613
Pub Chem
2767525320621
Tcmbank
TCMBANKIN042452
Etcm Ingredient
Piperlonguminine
Itcmdb Generated
ITX-INGREDIENT-8619307701DB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.58418
Jx
1.79273
Jy
1.8707
Bic
0.75378
Cic
0.73774
Phi
5.09487
Sic
0.8293
Log D
2.933
Sc 0
20
Sc 1
21
Sc 2
27
Type
Other ingredients
Alog P
2.933
Chi 0
14.372
Chi 1
9.64786
Chi 2
8.49096
In Ch I
InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+
Mol Wt
273.332
Pmi X
38.6013
Cas Id
1479576
Energy
30.62
Sc 3 C
5
Sc 3 P
31
Smiles
CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2
Zagreb
96
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
6.19439
Chi V 0
11.7578
Chi V 1
6.6716
Chi V 2
4.96993
C Count
16
Kappa 1
16.3719
Kappa 2
8.44444
Kappa 3
5.73152
Mol Log P
2.756900000000001
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
79.683
Chi 3 Ch
0
Dipole X
2.77327
Dipole Y
-6.61353
Dipole Z
-0.04814
Iac Mean
1.45295
In Ch Ikey
WHAAPCGHVWVUEX-GGWOSOGESA-N
Is Chiral
0
Ob Score
30.71130.71142730.71142726
Suppress
0
Admet Bbb
-0.006
Chi V 3 C
0.68125
Chi V 3 P
2.72855
Es Sum D O
11.443
Es Sum T N
0
E Adj Equ
236.535
E Adj Mag
310.764
Hba Count
3
Hbd Count
1
Iac Total
56.6652
Jurs Rasa
0.78864
Jurs Rncg
0.18934
Jurs Rncs
4.58507
Jurs Rpcg
0.37659
Jurs Rpcs
3.00157
Jurs Rpsa
0.21135
Jurs Sasa
500.111
Jurs Tasa
394.412
Jurs Tpsa
105.699
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
81.2449
Shadow Xz
59.1344
Shadow Yz
20.3693
Shadow Nu
4.37861
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/piperlonguminine.mol2
Chi V 3 Ch
0
Dipole Mag
7.17161
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
10.543
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4981
Kappa 2 Am
7.02834
Kappa 3 Am
4.61651
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.725
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.526
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
6.978
Es Sum Dss C
-0.075
Es Sum S Ch3
4.118
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.818
Es Sum Sss N
0
Jurs Dpsa 1
-262.45
Jurs Dpsa 3
54.8053
Jurs Fnsa 1
0.76239
Jurs Fnsa 2
-1.27215
Jurs Fnsa 3
-0.08659
Jurs Fpsa 1
0.2376
Jurs Fpsa 2
0.14865
Jurs Fpsa 3
0.023
Jurs Pnsa 1
381.28
Jurs Pnsa 2
-636.216
Jurs Pnsa 3
-43.3023
Jurs Ppsa 1
118.831
Jurs Ppsa 3
11.503
Jurs Wnsa 1
190.683
Jurs Wnsa 2
-318.179
Jurs Wnsa 3
-21.656
Jurs Wpsa 1
59.4287
Jurs Wpsa 3
5.75277
Num Pi Bonds
0
Admet Psa 2 D
47.971
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.965
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.455
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.933
Admet Ext Ppb
4.07313
Drug Likeness
0.663
Es Count Aa Ch
3
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
4
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
3
Num Fragments
1
Num Hydrogens
19
Num Ring Bonds
10
Organic Count
20
Rad Of Gyration
4.81804
Shadow Xyfrac
0.63204
Shadow Xzfrac
0.71496
Shadow Yzfrac
0.69385
Strain Energy
21.74
Es Count Ss Ch2
2
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
273.136
Molecular Sasa
499.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.0304
Shadow Ylength
6.7546
Shadow Zlength
4.3462
Admet Bbb Level
2
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
438.172
Molecule Weight
273.36
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.64742
Admet Solubility
-3.579
Canonical Smiles
CC(C)CNC(=O)C=CC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
5950-12-9PiperlongumininN-Isobutylpiperamide(E,E)-Piperlonguminine5-BENZO[1,3]DIOXOL-5-YL-N-(2-METHYLPROPYL)PENTA-2,4-DIENAMIDE(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)penta-2,4-dienamidePiperamide, N-isobutyl-HN39MC8KIONSC-125178
Minimized Energy
8.88
Molecular Weight
273.140
Molecular Volume
225.69
Molecular Weight
273.33 g/mol
Num Macro Chains
0
Molecular Formula
C16H19NO3
Molecular Formula
C16H19NO3
Molecular Formula
C16H19NO3
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.166
Admet Ext Hepatotoxic
-2.88361
Admet Unknown Alog P98
0
Molecular Surface Area
294.78
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.141
Admet Ext Ppb Applicability#Md
12.4531
Fda Maximum Daily Dose (Fdamdd)
0.832
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.4659
Admet Ext Ppb Applicability#Mdpvalue
0.03051
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
11.6963
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000538
Quantitative Estimate Of Drug Likeness（Qed）
0.663