ITCMDBv1
IngredientID 17896

Pipercide

C22H29NO3

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Herb: 5Ingredient: 1Target: 13Links: 18
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
17896
Core Entity Id
23067
Source Entity Count
1
Preferred Name
Pipercide
Name En
Pipercide
Pubchem Id
5372162
Smiles Canonical
CC(C)CNC(=O)C=CC=CC=CCCC=CC1=CC2=C(C=C1)OCO2
Molecular Formula
C22H29NO3
Molecular Weight
355.4780
Inchikey
RPOYGOULCHMVBB-ADDDGJNWSA-N
Inchi
InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2
Cas Id
54794-74-0
Ob Score
42.7228
Mol Logp
4.8735
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
10
Drug Likeness
0.3700
Polar Surface Area
47.5600
Molecular Volume
305.9500
Alogp
5.2260

Names

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

Name
(E,E,E)-11-(1,3-Benzodioxol-5-Yl)-N-(2-Methylpropyl)-2,4,10-Undecatrienenamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pipercide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(E,E,E)-11-(1,3-Benzodioxol-5-Yl)-N-(2-Methylpropyl)-2,4,10-Undecatrienenamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,e,e)-11-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,e,e)-11-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipercide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pipercide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pipercide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipercide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Retrofractamides
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Retrofractamides
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pipercide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
retrofractamides
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU JIAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Black Pepper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,6E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6,10-tetraenamide
Role
alias
Source
TCMBank
Preferred
No
Name
(2E,4E,6E,10E)-11-(1,3-benzodioxol-5-yl)-N-isobutylundeca-2,4,6,10-tetraenamide
Role
alias
Source
TCMBank
Preferred
No
Name
(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,10-Undecatrienenamide, 11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-
Role
alias
Source
TCMBank
Preferred
No
Name
54794-74-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
54794-74-0
Role
alias
Source
HERB_v2
Preferred
No
Name
54794-74-0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174775
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174775
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL257943
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL257943
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS002473229
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS002473229
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pipercide
Role
alias
Source
HERB_v2
Preferred
No
Name
Pipercide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pipercide (Retrofractamide B)
Role
alias
Source
HERB_v2
Preferred
No
Name
Pipercide (Retrofractamide B)
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL2351923
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL2351923
Role
alias
Source
itcmdb_public
Preferred
No
Name
retrofractamide B
Role
alias
Source
HERB_v2
Preferred
No
Name
retrofractamide B
Role
alias
Source
itcmdb_public
Preferred
No
Name
pipericide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(E,E,E)-11-(1,3-Benzodioxol-5-Yl)-N-(2-Methylpropyl)-2,4,10-UndecatrienenamideRetrofractamides胡椒HU JIAOBlack Pepper(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide(2E,4E,6E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,6,10-tetraenamide(2E,4E,6E,10E)-11-(1,3-benzodioxol-5-yl)-N-isobutylundeca-2,4,6,10-tetraenamide2,4,10-Undecatrienenamide, 11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E,E)-54794-74-0CHEBI:174775CHEMBL257943MLS002473229Pipercide (Retrofractamide B)SCHEMBL2351923retrofractamide BpipericidePiper nigrum17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas
54794-74-0
Herb
HBIN024876HBIN040058HBIN042134
Npass
NPC71105
Tcmid
17430
Tcmsp
MOL001614MOL002862
Sym Map
SMIT00519SMIT03999
Tcm Id
113016995
Pub Chem
53721626453083
Tcmbank
TCMBANKIN014429TCMBANKIN032207TCMBANKIN041934TCMBANKIN027941
Etcm Ingredient
(E,E,E)-11-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4,10-undecatrienenamidepipercidepipericide
Itcmdb Generated
ITX-INGREDIENT-63A41CD7335FITX-INGREDIENT-B29DC8BA6A22ITX-INGREDIENT-274D0843DF78ITX-INGREDIENT-FF3F32093C57

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.69026
Jx
1.50451
Jy
1.55309
Bic
0.72536
Cic
1.01017
Phi
8.86901
Sic
0.78508
Log D
5.226
Sc 0
26
Sc 1
27
Sc 2
33
Type
Other ingredients
Alog P
5.226
Chi 0
18.6147
Chi 1
12.6479
Chi 2
10.6123
In Ch I
InChI=1S/C22H29NO3/c1-18(2)16-23-22(24)12-10-8-6-4-3-5-7-9-11-19-13-14-20-21(15-19)26-17-25-20/h6,8-15,18H,3-5,7,16-17H2,1-2H3,(H,23,24)/b8-6+,11-9+,12-10+
Mol Wt
355.4780000000001
Pmi X
41.9681
Cas Id
54794-74-0
Energy
33.48
Sc 3 C
5
Sc 3 P
37
Smiles
CC(C)CNC(=O)C=CC=CC=CCCC=CC1=CC2=C(C=C1)OCO2
Zagreb
120
37 Flag
37
Chi 3 C
1.23438
Chi 3 P
7.69439
Chi V 0
15.7409
Chi V 1
9.32144
Chi V 2
6.72579
C Count
22
Kappa 1
22.2908
Kappa 2
13.2231
Kappa 3
9.67713
Mol Log P
4.873500000000004
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
108.405
Chi 3 Ch
0
Dipole X
4.17664
Dipole Y
-10.4747
Dipole Z
0.02347
Iac Mean
1.34965
In Ch Ikey
RPOYGOULCHMVBB-ADDDGJNWSA-N
Is Chiral
0
Ob Score
42.7228287242.72282942.723
Suppress
0
Tcm Name
胡椒
Admet Bbb
0.702
Chi V 3 C
0.68125
Chi V 3 P
3.87784
Es Sum D O
11.479
Es Sum T N
0
E Adj Equ
319.486
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
74.2309
Jurs Rasa
0.83999
Jurs Rncg
0.1568
Jurs Rncs
3.89796
Jurs Rpcg
0.37659
Jurs Rpcs
3.18354
Jurs Rpsa
0.16
Jurs Sasa
667.653
Jurs Tasa
560.824
Jurs Tpsa
106.829
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
110.466
Shadow Xz
83.4519
Shadow Yz
20.0722
Shadow Nu
6.20755
Tcm Name2
HU JIAO
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/17444.mol2
Reference
3245, 3240
Chi V 3 Ch
0
Dipole Mag
11.2767
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
10.681
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.1457
Kappa 2 Am
11.4463
Kappa 3 Am
8.18257
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
5.991
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.776
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.739
Es Sum Dss C
-0.031
Es Sum S Ch3
4.155
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.852
Es Sum Sss N
0
Jurs Dpsa 1
-426.61
Jurs Dpsa 3
64.3116
Jurs Fnsa 1
0.81948
Jurs Fnsa 2
-1.65116
Jurs Fnsa 3
-0.07882
Jurs Fpsa 1
0.18051
Jurs Fpsa 2
0.11293
Jurs Fpsa 3
0.01751
Jurs Pnsa 1
547.132
Jurs Pnsa 2
-1102.4
Jurs Pnsa 3
-52.621
Jurs Ppsa 1
120.522
Jurs Ppsa 3
11.6906
Jurs Wnsa 1
365.294
Jurs Wnsa 2
-736.022
Jurs Wnsa 3
-35.1326
Jurs Wpsa 1
80.4666
Jurs Wpsa 3
7.80528
Num Pi Bonds
0
Tcm Name En
Black Pepper
Level1 Name
17.温里药(11-13)
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
5.38
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.473
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
5.226
Admet Ext Ppb
4.78557
Drug Likeness
0.37
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
6
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
29
Num Ring Bonds
10
Organic Count
26
Rad Of Gyration
7.26547
Shadow Xyfrac
0.61633
Shadow Xzfrac
0.72591
Shadow Yzfrac
0.69518
Strain Energy
25.18
Es Count Ss Ch2
6
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
355.215
Molecular Sasa
641.255
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.7138
Shadow Ylength
6.70932
Shadow Zlength
4.30342
Level1 Name En
interior-warming medicinal
Admet Bbb Level
0
Isomeric Smiles
CC(C)CNC(=O)/C=C/C=C/CCCC/C=C/C1=CC2=C(C=C1)OCO2
Molecular Savol
558.956
Molecule Weight
353.5
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.37448
Admet Solubility
-4.925
Canonical Smiles
CC(C)CNC(=O)C=CC=CCCCCC=CC1=CC2=C(C=C1)OCO2
Herb Alias Names
Pipercideretrofractamide B54794-74-0(2E,4E,10E)-11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamideMLS002473229Pipercide (Retrofractamide B)CHEMBL257943SCHEMBL2351923CHEBI:174775
Minimized Energy
8.3
Molecular Weight
353.200355.210
Molecular Volume
305.95
Molecular Weight
355.47
Molecule Formula
C22H29NO3
Num Macro Chains
0
Molecular Formula
C22H27NO3C22H29NO3
Molecular Formula
C22H29NO3
Molecular Formula
C22H29NO3
Num Rotatable Bonds
10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
70.6393
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.059
Admet Ext Hepatotoxic
-6.72886
Admet Unknown Alog P98
0
Molecular Surface Area
395.29
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
4
Molecular Polar Surface Area
47.56
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.11
Admet Ext Ppb Applicability#Md
13.3918
Fda Maximum Daily Dose (Fdamdd)
0.6200.786
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.3551
Admet Ext Ppb Applicability#Mdpvalue
0.001346
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
14.2784
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.3700.399