ITCMDBv1
IngredientID 52641

(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine

C21H25NO3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
52641
Core Entity Id
95652
Source Entity Count
1
Preferred Name
(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine
Name En
Pubchem Id
16098225
Smiles Canonical
O=C(/C=C/C=C\CC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
Molecular Formula
C21H25NO3
Molecular Weight
339.4280
Inchikey
KAYVDASZRFLFRZ-FENSLTRZSA-N
Inchi
InChI=1S/C21H25NO3/c23-21(22-14-8-5-9-15-22)11-7-4-2-1-3-6-10-18-12-13-19-20(16-18)25-17-24-19/h2,4,6-7,10-13,16H,1,3,5,8-9,14-15,17H2/b4-2-,10-6+,11-7+
Isomeric Smiles
Cas Id
Ob Score
Mol Logp
4.2450
Num H Donors
0
Num H Acceptors
3
Num Rotatable Bonds
6
Drug Likeness
Polar Surface Area
38.7700
Molecular Volume
291.5400
Alogp
4.2450

Names

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

Name
(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
荜 茇(黑胡椒)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Black Pepper
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.

荜 茇(黑胡椒)Black Pepper17.温里药(11-13)interior-warming medicinal

Cross References

Trusted external identifiers retained for this final record.

Tcmbank
TCMBANKIN047112
Etcm Ingredient
(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine
Itcmdb Generated
ITX-INGREDIENT-23739EFF698DITX-INGREDIENT-DDCDB6336286

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.52385
Jx
1.31713
Jy
1.36461
Bic
0.69265
Cic
1.11999
Phi
6.59901
Sic
0.75882
Log D
4.245
Sc 0
25
Sc 1
27
Sc 2
34
Alog P
4.245
Chi 0
17.3218
Chi 1
12.3265
Chi 2
10.2042
Pmi X
107.159
Energy
31.44
Sc 3 C
5
Sc 3 P
42
Smiles
C([H])(/C([H])=C([H])/C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])=C([H])/C([H])([H])C([H])([H])\C([H])=C([H])\c2c([H])c([H])c(OC([H])([H])O3)c3c2[H]
Zagreb
122
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
8.37468
Chi V 0
14.525
Chi V 1
9.01099
Chi V 2
6.26563
C Count
21
Kappa 1
19.7531
Kappa 2
10.9827
Kappa 3
6.58503
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
102.497
Chi 3 Ch
0
Dipole X
1.83732
Dipole Y
-6.97317
Dipole Z
0.07459
Iac Mean
1.38205
Is Chiral
0
Tcm Name
荜 茇(黑胡椒)
Admet Bbb
0.549
Chi V 3 C
0.37858
Chi V 3 P
4.36065
Es Sum D O
11.945
Es Sum T N
0
E Adj Equ
326.096
E Adj Mag
413.947
Hba Count
3
Hbd Count
0
Iac Total
69.1029
Jurs Rasa
0.83851
Jurs Rncg
0.16936
Jurs Rncs
4.13739
Jurs Rpcg
0.37007
Jurs Rpcs
3.3072
Jurs Rpsa
0.16148
Jurs Sasa
598.259
Jurs Tasa
501.65
Jurs Tpsa
96.6086
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
102.03
Shadow Xz
66.5215
Shadow Yz
25.1628
Shadow Nu
5.40412
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/(2E,4Z,8E)-N-[9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]piperidine.mol2
Chi V 3 Ch
0
Dipole Mag
7.21154
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
10.668
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.6466
Kappa 2 Am
9.34886
Kappa 3 Am
5.41101
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.948
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.733
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.79
Es Sum Dss C
0.131
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.932
Jurs Dpsa 1
-310.359
Jurs Dpsa 3
55.5167
Jurs Fnsa 1
0.75938
Jurs Fnsa 2
-1.41667
Jurs Fnsa 3
-0.07236
Jurs Fpsa 1
0.24061
Jurs Fpsa 2
0.15485
Jurs Fpsa 3
0.02044
Jurs Pnsa 1
454.309
Jurs Pnsa 2
-847.534
Jurs Pnsa 3
-43.2862
Jurs Ppsa 1
143.95
Jurs Ppsa 3
12.2306
Jurs Wnsa 1
271.794
Jurs Wnsa 2
-507.045
Jurs Wnsa 3
-25.8963
Jurs Wpsa 1
86.1191
Jurs Wpsa 3
7.31704
Num Pi Bonds
0
Tcm Name En
Black Pepper
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
38.513
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
7.515
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
4
Num H Donors
0
Admet Alog P98
4.245
Admet Ext Ppb
5.6931
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
0
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
1
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
5.93481
Shadow Xyfrac
0.57252
Shadow Xzfrac
0.76933
Shadow Yzfrac
0.76303
Strain Energy
22.24
Es Count Ss Ch2
8
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
339.183
Molecular Sasa
601.685
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.6166
Shadow Ylength
8.24424
Shadow Zlength
4.00001
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Molecular Savol
527.058
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.21231
Admet Solubility
-4.666
Minimized Energy
9.2
Molecular Weight
339.180
Molecular Volume
291.54
Molecular Weight
339.428
Num Macro Chains
0
Molecular Formula
C21H25NO3
Molecular Formula
C21H25NO3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.737
Admet Ext Hepatotoxic
-6.98952
Admet Unknown Alog P98
0
Molecular Surface Area
358.96
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.084
Admet Ext Ppb Applicability#Md
12.8938
Fda Maximum Daily Dose (Fdamdd)
0.325
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.457
Admet Ext Ppb Applicability#Mdpvalue
0.008013
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
11.2425
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002786
Quantitative Estimate Of Drug Likeness（Qed）
0.440