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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 46732
- Core Entity Id
- 89743
- Source Entity Count
- 1
- Preferred Name
- piperettine VIII
- Name En
- Pubchem Id
- Smiles Canonical
- O=C(/C=C/C=C/C=C\c1ccc2c(c1)OCO2)N1CCCCC1
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3750
- Inchikey
- Inchi
- 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
- 259.9900
- Alogp
- 3.3320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
piperettine VIII
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
piperettine VIII
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
TCMBANKIN022796
Etcm Ingredient
piperettine VIII
Itcmdb Generated
ITX-INGREDIENT-13EFC70B6C49ITX-INGREDIENT-52D0BB799F27
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
87.4332
Energy
35.71
Sc 3 C
5
Sc 3 P
40
Smiles
C1([H])([H])Oc(c([H])c(\C([H])=C([H])/C(=C([H])/C(=C(/C(=O)N2C([H])([H])C([H])([H])C([H])([H])C([H])([H])C2([H])[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
5.4115
Dipole Y
1.94017
Dipole Z
-0.07502
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
0.82104
Jurs Rncg
0.18051
Jurs Rncs
4.44844
Jurs Rpcg
0.37007
Jurs Rpcs
3.039
Jurs Rpsa
0.17895
Jurs Sasa
545.392
Jurs Tasa
447.79
Jurs Tpsa
97.6028
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
92.2549
Shadow Xz
58.1177
Shadow Yz
23.3185
Shadow Nu
4.75176
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 VIII.mol2
Chi V 3 Ch
0
Dipole Mag
5.74928
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
-258.459
Jurs Dpsa 3
52.8291
Jurs Fnsa 1
0.73694
Jurs Fnsa 2
-1.28999
Jurs Fnsa 3
-0.07465
Jurs Fpsa 1
0.26305
Jurs Fpsa 2
0.16929
Jurs Fpsa 3
0.02221
Jurs Pnsa 1
401.926
Jurs Pnsa 2
-703.546
Jurs Pnsa 3
-40.7107
Jurs Ppsa 1
143.467
Jurs Ppsa 3
12.1183
Jurs Wnsa 1
219.207
Jurs Wnsa 2
-383.709
Jurs Wnsa 3
-22.2033
Jurs Wpsa 1
78.2456
Jurs Wpsa 3
6.60925
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
5.00218
Shadow Xyfrac
0.62927
Shadow Xzfrac
0.7624
Shadow Yzfrac
0.75579
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
19.0322
Shadow Ylength
7.703
Shadow Zlength
4.00529
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
13.51
Molecular Weight
311.150
Molecular Volume
259.99
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)
0.727
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