Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42560
- Core Entity Id
- 85571
- Source Entity Count
- 1
- Preferred Name
- piperettine V
- Name En
- Pubchem Id
- 101878852
- Smiles Canonical
- O=C(/C=C\C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3750
- Inchikey
- DLKOUKNODPCIHZ-LRUJQQLNSA-N
- Inchi
- InChI=1S/C19H21NO3/c21-19(20-12-6-3-7-13-20)9-5-2-1-4-8-16-10-11-17-18(14-16)23-15-22-17/h1-2,4-5,8-11,14H,3,6-7,12-13,15H2/b2-1-,8-4-,9-5-
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.3320
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 38.7600
- Molecular Volume
- 260.3300
- Alogp
- 3.3320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
piperettine V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
piperettine V
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN008392
Etcm Ingredient
piperettine V
Itcmdb Generated
ITX-INGREDIENT-6495A6BEDDD3ITX-INGREDIENT-6CDFFC157B4D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39312
Jx
1.43816
Jy
1.49491
Bic
0.67862
Cic
1.13043
Phi
5.39898
Sic
0.7501
Log D
3.332
Sc 0
23
Sc 1
25
Sc 2
32
Alog P
3.332
Chi 0
15.9076
Chi 1
11.3265
Chi 2
9.49708
Pmi X
62.1624
Energy
36.72
Sc 3 C
5
Sc 3 P
40
Smiles
C1([H])([H])Oc(c([H])c(\C([H])=C([H])/C(=C(\C([H])=C([H])/C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])[H])[H])c([H])c3[H])c3O1
Zagreb
114
37 Flag
37
Chi 3 C
0.93982
Chi 3 P
7.87468
Chi V 0
13.1107
Chi V 1
8.02783
Chi V 2
5.60177
C Count
19
Kappa 1
17.8112
Kappa 2
9.4746
Kappa 3
5.5
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.295
Chi 3 Ch
0
Dipole X
5.54917
Dipole Y
1.73939
Dipole Z
-0.07518
Iac Mean
1.4207
Is Chiral
0
Tcm Name
荜 茇(黑胡椒)
Admet Bbb
0.267
Chi V 3 C
0.37858
Chi V 3 P
3.92517
Es Sum D O
11.922
Es Sum T N
0
E Adj Equ
297.848
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
62.5108
Jurs Rasa
0.83463
Jurs Rncg
0.18051
Jurs Rncs
4.37108
Jurs Rpcg
0.37007
Jurs Rpcs
3.039
Jurs Rpsa
0.16536
Jurs Sasa
531.88
Jurs Tasa
443.925
Jurs Tpsa
87.9552
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
91.3408
Shadow Xz
58.7806
Shadow Yz
21.3278
Shadow Nu
4.84158
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/17.温里药(11-13)/荜 茇(黑胡椒)/structure/piperettine V.mol2
Chi V 3 Ch
0
Dipole Mag
5.81588
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
10.618
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.7153
Kappa 2 Am
7.90163
Kappa 3 Am
4.40506
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
5.832
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.618
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.124
Es Sum Dss C
0.105
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
1.912
Jurs Dpsa 1
-240.117
Jurs Dpsa 3
49.693
Jurs Fnsa 1
0.72572
Jurs Fnsa 2
-1.27034
Jurs Fnsa 3
-0.07074
Jurs Fpsa 1
0.27427
Jurs Fpsa 2
0.17651
Jurs Fpsa 3
0.02269
Jurs Pnsa 1
385.999
Jurs Pnsa 2
-675.667
Jurs Pnsa 3
-37.624
Jurs Ppsa 1
145.882
Jurs Ppsa 3
12.0691
Jurs Wnsa 1
205.305
Jurs Wnsa 2
-359.374
Jurs Wnsa 3
-20.0115
Jurs Wpsa 1
77.5917
Jurs Wpsa 3
6.41929
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
5.533
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
3.332
Admet Ext Ppb
6.21748
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
21
Num Ring Bonds
16
Organic Count
23
Rad Of Gyration
5.07204
Shadow Xyfrac
0.67325
Shadow Xzfrac
0.76649
Shadow Yzfrac
0.76111
Strain Energy
22.2
Es Count Ss Ch2
6
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
311.152
Molecular Sasa
552.126
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.2689
Shadow Ylength
7.04093
Shadow Zlength
3.97986
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Molecular Savol
486.035
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.27022
Admet Solubility
-4.136
Minimized Energy
14.52
Molecular Weight
311.150
Molecular Volume
260.33
Molecular Weight
311.375
Num Macro Chains
0
Molecular Formula
C19H21NO3
Molecular Formula
C19H21NO3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
50.6771
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.816
Admet Ext Hepatotoxic
-5.132
Admet Unknown Alog P98
0
Molecular Surface Area
323.89
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
0.091
Admet Ext Ppb Applicability#Md
12.1413
Fda Maximum Daily Dose (Fdamdd)
0.933
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3674
Admet Ext Ppb Applicability#Mdpvalue
0.068299
Molecular Fractional Polar Surface Area
0.119
Admet Ext Hepatotoxic Applicability#Md
10.3551
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001312
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.039175
Quantitative Estimate Of Drug Likeness（Qed）
0.630