Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51650
- Core Entity Id
- 94661
- Source Entity Count
- 1
- Preferred Name
- Piperettine
- Name En
- Pubchem Id
- 10244953
- Smiles Canonical
- C1CCN(CC1)C(=O)C=CC=CC=CC2=CC3=C(C=C2)OCO3
- Molecular Formula
- C19H21NO3
- Molecular Weight
- 311.3750
- Inchikey
- DLKOUKNODPCIHZ-UMYWTXKFSA-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
- 38.7700
- Molecular Volume
- 262.3900
- Alogp
- 3.3320
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piperettine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Piperettine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
piperettine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
石南藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper aurantiacum
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
石南藤Piper aurantiacum
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN040451
Etcm Ingredient
piperettine
Itcmdb Generated
ITX-INGREDIENT-5699D432EAACITX-INGREDIENT-BCDB758E77BF
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
Type
Other ingredients
Alog P
3.332
Chi 0
15.9076
Chi 1
11.3265
Chi 2
9.49707
Pmi X
53.6802
Energy
33.62
Sc 3 C
5
Sc 3 P
40
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
Version
v1,v2
Alog P Mr
93.295
Chi 3 Ch
0
Dipole X
2.40351
Dipole Y
-5.99045
Dipole Z
-0.06791
Iac Mean
1.4207
Is Chiral
0
Suppress
0
Tcm Name
石南藤
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
0.82129
Jurs Rncg
0.18049
Jurs Rncs
4.40946
Jurs Rpcg
0.37007
Jurs Rpcs
3.30714
Jurs Rpsa
0.1787
Jurs Sasa
547.871
Jurs Tasa
449.963
Jurs Tpsa
97.9076
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
92.3178
Shadow Xz
63.3336
Shadow Yz
21.2739
Shadow Nu
5.06144
Tcm Name2
Piper aurantiacum
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2007_3d_all/17449.mol2
Reference
3240, 4753, 5508
Chi V 3 Ch
0
Dipole Mag
6.45499
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
-262.87
Jurs Dpsa 3
52.9914
Jurs Fnsa 1
0.7399
Jurs Fnsa 2
-1.29516
Jurs Fnsa 3
-0.07445
Jurs Fpsa 1
0.26009
Jurs Fpsa 2
0.16739
Jurs Fpsa 3
0.02227
Jurs Pnsa 1
405.37
Jurs Pnsa 2
-709.576
Jurs Pnsa 3
-40.7881
Jurs Ppsa 1
142.5
Jurs Ppsa 3
12.2033
Jurs Wnsa 1
222.091
Jurs Wnsa 2
-388.756
Jurs Wnsa 3
-22.3466
Jurs Wpsa 1
78.0719
Jurs Wpsa 3
6.68581
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
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
5.68681
Shadow Xyfrac
0.62453
Shadow Xzfrac
0.77824
Shadow Yzfrac
0.72844
Strain Energy
24.22
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
20.2953
Shadow Ylength
7.28335
Shadow Zlength
4.00978
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
9.4
Molecular Weight
311.150
Molecular Volume
262.39
Molecular Weight
311.375
Num Macro Chains
0
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
38.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.091
Admet Ext Ppb Applicability#Md
12.1412
Fda Maximum Daily Dose (Fdamdd)
0.498
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.3674
Admet Ext Ppb Applicability#Mdpvalue
0.068318
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