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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16500
- Core Entity Id
- 21510
- Source Entity Count
- 1
- Preferred Name
- Dehydropipernonaline
- Name En
- Pubchem Id
- 6439947
- Smiles Canonical
- C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C21H25NO3
- Molecular Weight
- 339.4350
- Inchikey
- KAYVDASZRFLFRZ-PQECNABGSA-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
- C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
- Cas Id
- 107584-38-3
- Ob Score
- 47.7287
- Mol Logp
- 4.3336
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4400
- Polar Surface Area
- 38.7700
- Molecular Volume
- 291.8900
- Alogp
- 4.2450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dehydropipernonaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dehydropipernonaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dehydropipernonaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dehydropipernonaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dehydropipernonaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piper chaba
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
107584-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
107584-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,8E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,8E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydropipernoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydropipernoline
Role
alias
Source
HERB_v2
Preferred
No
Name
N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Piper chaba(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-one(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE(2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one107584-38-32,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,8E)-9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidideDehydropipernolineN-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidinePiperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-
Cross References
Trusted external identifiers retained for this final record.
Cas
107584-38-3
Herb
HBIN023072
Npass
NPC73883
Tcmsp
MOL001561
Sym Map
SMIT03955
Tcm Id
16005161955091
Pub Chem
6439947
Tcmbank
TCMBANKIN042527
Etcm Ingredient
Dehydropipernonaline
Itcmdb Generated
ITX-INGREDIENT-F1AB9AF7C028
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52385
Jx
1.31713
Jy
1.36461
Bic
0.69265
Cic
1.12
Phi
6.59901
Sic
0.75882
Log D
4.245
Sc 0
25
Sc 1
27
Sc 2
34
Type
Other ingredients
Alog P
4.245
Chi 0
17.3218
Chi 1
12.3265
Chi 2
10.2042
In Ch I
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+
Mol Wt
339.4350000000001
Pmi X
55.0367
Cas Id
107584-38-3
Energy
33.65
Sc 3 C
5
Sc 3 P
42
Zagreb
122
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
8.37469
Chi V 0
14.525
Chi V 1
9.011
Chi V 2
6.26563
C Count
21
Kappa 1
19.7531
Kappa 2
10.9827
Kappa 3
6.58503
Mol Log P
4.333600000000004
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
102.497
Chi 3 Ch
0
Dipole X
2.81628
Dipole Y
-7.01461
Dipole Z
-0.07022
Iac Mean
1.38205
In Ch Ikey
KAYVDASZRFLFRZ-PQECNABGSA-N
Is Chiral
0
Ob Score
47.72874347.7287433547.729
Suppress
0
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
0.83658
Jurs Rncg
0.16936
Jurs Rncs
4.24626
Jurs Rpcg
0.37007
Jurs Rpcs
3.39658
Jurs Rpsa
0.16341
Jurs Sasa
604.548
Jurs Tasa
505.756
Jurs Tpsa
98.792
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
102.446
Shadow Xz
71.552
Shadow Yz
21.1399
Shadow Nu
5.70267
Tcm Name2
Piper chaba
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2007_3d_all/04961.mol2
Reference
4935
Chi V 3 Ch
0
Dipole Mag
7.55917
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 Hdonors
0
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
-318.098
Jurs Dpsa 3
56.0848
Jurs Fnsa 1
0.76308
Jurs Fnsa 2
-1.42358
Jurs Fnsa 3
-0.07239
Jurs Fpsa 1
0.23691
Jurs Fpsa 2
0.15247
Jurs Fpsa 3
0.02038
Jurs Pnsa 1
461.323
Jurs Pnsa 2
-860.619
Jurs Pnsa 3
-43.7596
Jurs Ppsa 1
143.225
Jurs Ppsa 3
12.3252
Jurs Wnsa 1
278.892
Jurs Wnsa 2
-520.286
Jurs Wnsa 3
-26.4548
Jurs Wpsa 1
86.5864
Jurs Wpsa 3
7.45117
Num Pi Bonds
0
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
Drug Likeness
0.44
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
25
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
6.52158
Shadow Xyfrac
0.61574
Shadow Xzfrac
0.77929
Shadow Yzfrac
0.72458
Strain Energy
24.47
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
22.8822
Shadow Ylength
7.27103
Shadow Zlength
4.01254
Admet Bbb Level
1
Isomeric Smiles
C1CCN(CC1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
Molecular Savol
527.058
Molecule Weight
339.47
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
Canonical Smiles
C1CCN(CC1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
107584-38-3Dehydropipernoline(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,4,8-trien-1-oneN-(9-(3,4-Methylenedioxyphenyl)-2,4,8-nonatrienoyl)piperidine9-(3,4-Methylenedioxy)-2,4,8-nonatrienoic acid piperidide(2E,4E,8E)-9-(2H-1,3-BENZODIOXOL-5-YL)-1-(PIPERIDIN-1-YL)NONA-2,4,8-TRIEN-1-ONE(2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,4,8-trien-1-one2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-piperidinyl)-, (2E,4E,8E)-Piperidine, 1-(9-(1,3-benzodioxol-5-yl)-1-oxo-2,4,8-nonatrienyl)-, (E,E,E)-
Minimized Energy
9.18
Molecular Weight
339.180
Molecular Volume
291.89
Molecular Weight
339.43
Num Macro Chains
0
Molecular Formula
C21H25NO3
Molecular Formula
C21H25NO3
Num Rotatable Bonds
6
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