Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48874
- Core Entity Id
- 91885
- Source Entity Count
- 1
- Preferred Name
- (E)-[5]-shogaol
- Name En
- Pubchem Id
- 11959088
- Smiles Canonical
- CCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1
- Molecular Formula
- C16H22O3
- Molecular Weight
- 262.3440
- Inchikey
- NJMQENFOGOPOEK-VOTSOKGWSA-N
- Inchi
- InChI=1S/C16H22O3/c1-3-4-5-6-7-14(17)10-8-13-9-11-15(18)16(12-13)19-2/h6-7,9,11-12,18H,3-5,8,10H2,1-2H3/b7-6+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.2610
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 8
- Drug Likeness
- Polar Surface Area
- 46.5300
- Molecular Volume
- 224.3200
- Alogp
- 4.2610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E)-[5]-shogaol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(e)-[5]-shogaol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
炮姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Roasted Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7.止血药(25-26)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
炮姜Roasted Ginger7.止血药(25-26)hemostatic medicinal4.温经止血药(3-3)meridian-warming hemostatic medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029808
Etcm Ingredient
(e)-[5]-shogaol
Itcmdb Generated
ITX-INGREDIENT-4E2C475B6C0CITX-INGREDIENT-D26F9F09240F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93213
Jx
2.37703
Jy
2.45418
Bic
0.85761
Cic
0.31578
Phi
7.0783
Sic
0.92566
Log D
4.26
Sc 0
19
Sc 1
19
Sc 2
23
Alog P
4.261
Chi 0
14.0876
Chi 1
9.16823
Chi 2
7.35654
Pmi X
65.5106
Energy
13.83
Sc 3 C
4
Sc 3 P
26
Smiles
c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)\C([H])=C([H])\C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
84
37 Flag
37
Chi 3 C
0.89516
Chi 3 P
5.61364
Chi V 0
11.686
Chi V 1
6.7226
Chi V 2
4.51711
C Count
16
Kappa 1
17.0526
Kappa 2
9.83364
Kappa 3
6.81656
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.874
Chi 3 Ch
0
Dipole X
1.41458
Dipole Y
1.66014
Dipole Z
0.00038
Iac Mean
1.28773
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
0.419
Chi V 3 C
0.32465
Chi V 3 P
2.93229
Es Sum D O
11.633
Es Sum T N
0
E Adj Equ
198.669
E Adj Mag
254.084
Hba Count
2
Hbd Count
1
Iac Total
52.7972
Jurs Rasa
0.80028
Jurs Rncg
0.24103
Jurs Rncs
11.4149
Jurs Rpcg
0.3713
Jurs Rpcs
2.95942
Jurs Rpsa
0.19971
Jurs Sasa
504.308
Jurs Tasa
403.59
Jurs Tpsa
100.717
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
82.8739
Shadow Xz
52.6598
Shadow Yz
22.6499
Shadow Nu
5.40431
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/(E)-[5]-shogaol.mol2
Chi V 3 Ch
0
Dipole Mag
2.18108
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
9.475
Es Sum Ss O
5.035
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.607
Kappa 2 Am
8.61716
Kappa 3 Am
5.81327
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.171
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.56
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.621
Es Sum Dss C
0.141
Es Sum S Ch3
3.647
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-299.493
Jurs Dpsa 3
53.4833
Jurs Fnsa 1
0.79693
Jurs Fnsa 2
-1.18432
Jurs Fnsa 3
-0.09511
Jurs Fpsa 1
0.20306
Jurs Fpsa 2
0.08488
Jurs Fpsa 3
0.01094
Jurs Pnsa 1
401.901
Jurs Pnsa 2
-597.258
Jurs Pnsa 3
-47.9622
Jurs Ppsa 1
102.407
Jurs Ppsa 3
5.52113
Jurs Wnsa 1
202.682
Jurs Wnsa 2
-301.202
Jurs Wnsa 3
-24.1877
Jurs Wpsa 1
51.6447
Jurs Wpsa 3
2.78435
Num Pi Bonds
0
Tcm Name En
Roasted Ginger
Level1 Name
7.止血药(25-26)
Level2 Name
4.温经止血药(3-3)
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.379
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
3
Num H Donors
1
Admet Alog P98
4.261
Admet Ext Ppb
-0.18673
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
2
Es Count Dss C
1
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.72105
Shadow Xyfrac
0.5427
Shadow Xzfrac
0.84239
Shadow Yzfrac
0.80158
Strain Energy
16.37
Es Count Ss Ch2
5
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
262.157
Molecular Sasa
505.34
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.3803
Shadow Ylength
8.30813
Shadow Zlength
3.40104
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
439.547
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
0.336366
Admet Solubility
-3.825
Minimized Energy
-2.54
Molecular Weight
262.160
Molecular Volume
224.32
Molecular Weight
262.344
Num Macro Chains
0
Molecular Formula
C16H22O3
Molecular Formula
C16H22O3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.57
Admet Ext Hepatotoxic
-8.36182
Admet Unknown Alog P98
0
Molecular Surface Area
302.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.168
Admet Ext Ppb Applicability#Md
12.5363
Fda Maximum Daily Dose (Fdamdd)
0.100
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3168
Admet Ext Ppb Applicability#Mdpvalue
0.024126
Molecular Fractional Polar Surface Area
0.153
Admet Ext Hepatotoxic Applicability#Md
12.6482
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.727