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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30085
- Core Entity Id
- 36625
- Source Entity Count
- 1
- Preferred Name
- Pipernonaline
- Name En
- Pubchem Id
- 9974595
- Smiles Canonical
- O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1
- Molecular Formula
- C21H27NO3
- Molecular Weight
- 341.4510
- Inchikey
- PKLGRWSJBLGIBF-JMQWPVDRSA-N
- Inchi
- InChI=1S/C21H27NO3/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/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+
- Isomeric Smiles
- C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
- Cas Id
- Ob Score
- 51.3157
- Mol Logp
- 4.5576
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5390
- Polar Surface Area
- 38.7600
- Molecular Volume
- 296.3500
- Alogp
- 4.6890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pipernonaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pipernonaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pipernonaline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pipernonaline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pipernonaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI
Role
alias
Source
HERB_v2
Preferred
No
Name
88660-10-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
88660-10-0
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide
Role
alias
Source
HERB_v2
Preferred
No
Name
Piperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Piperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-
Role
alias
Source
HERB_v2
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
Name
1-[1-Oxo-9(3,4-Methylenedioxyphenyl)-2 E,8 E-Nonadienyl] Piperidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-[1-Oxo-9(3,4-methylenedioxyphenyl)-2E,8E- nonadienyl]piperidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Piper chaba
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1-[1-oxo-9(3,4-methylenedioxyphenyl)-2e,8 e-nonadienyl] piperidine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡椒Piper nigrum(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-one(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one(2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI88660-10-09-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperididePiperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-17.温里药(11-13)interior-warming medicinal1-[1-Oxo-9(3,4-Methylenedioxyphenyl)-2 E,8 E-Nonadienyl] Piperidine1-[1-Oxo-9(3,4-methylenedioxyphenyl)-2E,8E- nonadienyl]piperidinePiper chaba1-[1-oxo-9(3,4-methylenedioxyphenyl)-2e,8 e-nonadienyl] piperidine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN040088HBIN000500
Npass
NPC230698
Tcmid
16373
Tcmsp
MOL001560
Sym Map
SMIT03954SMIT17041
Tcm Id
161215253160031619216193
Pub Chem
9974595
Tcmbank
TCMBANKIN025558TCMBANKIN048782TCMBANKIN058621
Etcm Ingredient
Pipernonaline
Itcmdb Generated
ITX-INGREDIENT-9D52E7F261D5ITX-INGREDIENT-DEC794BD3818ITX-INGREDIENT-27CE1FE2D04D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30346
Jx
1.25856
Jy
1.30417
Bic
0.65487
Cic
1.34039
Phi
6.83098
Sic
0.71136
Log D
4.689
Sc 0
25
Sc 1
27
Sc 2
34
Type
Other ingredients
Alog P
4.689
Chi 0
17.3218
Chi 1
12.3265
Chi 2
10.2042
In Ch I
InChI=1S/C21H27NO3/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/h6-7,10-13,16H,1-5,8-9,14-15,17H2/b10-6+,11-7+
Mol Wt
341.4510000000001
Pmi X
54.7988
Energy
32.86
Sc 3 C
5
Sc 3 P
42
Smiles
C1([H])([H])Oc(c([H])c(\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])\C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])c([H])c3[H])c3O1
Zagreb
122
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
8.37469
Chi V 0
14.7845
Chi V 1
9.34433
Chi V 2
6.58783
C Count
21
Kappa 1
19.7531
Kappa 2
10.9827
Kappa 3
6.58503
Mol Log P
4.557600000000004
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.381
Chi 3 Ch
0
Dipole X
7.46244
Dipole Y
-0.58448
Dipole Z
0.06769
Iac Mean
1.36629
In Ch Ikey
PKLGRWSJBLGIBF-JMQWPVDRSA-N
Is Chiral
0
Ob Score
51.3156695751.316
Suppress
0
Tcm Name
胡椒
Admet Bbb
0.686
Chi V 3 C
0.37858
Chi V 3 P
4.62667
Es Sum D O
11.979
Es Sum T N
0
E Adj Equ
326.096
E Adj Mag
413.947
Hba Count
3
Hbd Count
0
Iac Total
71.0473
Jurs Rasa
0.84098
Jurs Rncg
0.17111
Jurs Rncs
4.10692
Jurs Rpcg
0.37021
Jurs Rpcs
3.39786
Jurs Rpsa
0.15901
Jurs Sasa
603.685
Jurs Tasa
507.688
Jurs Tpsa
95.9974
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
103.07
Shadow Xz
71.8284
Shadow Yz
21.0623
Shadow Nu
5.73576
Tcm Name2
Piper chaba
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/pipernonaline.mol2
Reference
4753, 4935
Chi V 3 Ch
0
Dipole Mag
7.4856
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
10.688
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8984
Kappa 2 Am
9.54134
Kappa 3 Am
5.54732
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
5.998
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.782
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
8.101
Es Sum Dss C
0.182
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.966
Jurs Dpsa 1
-350.083
Jurs Dpsa 3
54.73
Jurs Fnsa 1
0.78995
Jurs Fnsa 2
-1.45869
Jurs Fnsa 3
-0.07018
Jurs Fpsa 1
0.21004
Jurs Fpsa 2
0.13494
Jurs Fpsa 3
0.02048
Jurs Pnsa 1
476.884
Jurs Pnsa 2
-880.587
Jurs Pnsa 3
-42.3629
Jurs Ppsa 1
126.801
Jurs Ppsa 3
12.3671
Jurs Wnsa 1
287.888
Jurs Wnsa 2
-531.597
Jurs Wnsa 3
-25.5739
Jurs Wpsa 1
76.5481
Jurs Wpsa 3
7.46583
Num Pi Bonds
0
Tcm Name En
Piper nigrum
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
9.966
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
4.689
Admet Ext Ppb
4.57484
Drug Likeness
0.539
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
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
27
Num Ring Bonds
16
Organic Count
25
Rad Of Gyration
6.4811
Shadow Xyfrac
0.61929
Shadow Xzfrac
0.77832
Shadow Yzfrac
0.72586
Strain Energy
22.59
Es Count Ss Ch2
10
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
341.199
Molecular Sasa
608.146
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
23.0072
Shadow Ylength
7.23394
Shadow Zlength
4.01117
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
C1CCN(CC1)C(=O)/C=C/CCCC/C=C/C2=CC3=C(C=C2)OCO3
Molecular Savol
529.344
Molecule Weight
341.49
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.00138
Admet Solubility
-4.959
Canonical Smiles
C1CCN(CC1)C(=O)C=CCCCCC=CC2=CC3=C(C=C2)OCO3
Herb Alias Names
88660-10-0(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylnona-2,8-dien-1-onePiperidine, 1-[(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]-9-(3,4-Methylenedioxyphenyl)-2,8-nonadienoic acid piperidide1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine, 9CI(2E,8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one(2E,8E)-9-(benzo[d][1,3]dioxol-5-yl)-1-(piperidin-1-yl)nona-2,8-dien-1-one1-(9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl)piperidine1-[9-(1,3-Benzodioxol-5-yl)-1-oxo-2,8-nonadienyl]piperidine
Minimized Energy
10.27
Molecular Weight
341.200
Molecular Volume
296.35
Molecular Weight
341.444
Num Macro Chains
0
Molecular Formula
C21H27NO3
Molecular Formula
C21H27NO3
Molecular Formula
C21H27NO3
Num Rotatable Bonds
7
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
7
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-5.756
Admet Ext Hepatotoxic
-7.14431
Admet Unknown Alog P98
0
Molecular Surface Area
363.18
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
38.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.083
Admet Ext Ppb Applicability#Md
13.0033
Fda Maximum Daily Dose (Fdamdd)
0.277
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6916
Admet Ext Ppb Applicability#Mdpvalue
0.005546
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
13.1483
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000627
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.539