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Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41750
- Core Entity Id
- 84761
- Source Entity Count
- 1
- Preferred Name
- 1-dehydro-[10]-gingerdione
- Name En
- Pubchem Id
- 14999388
- Smiles Canonical
- CCCCCCCCCC(=O)CC(=O)/C=C/c1ccc(O)c(OC)c1
- Molecular Formula
- C21H30O4
- Molecular Weight
- 346.4610
- Inchikey
- QJDGTTCAEQPSJA-ACCUITESSA-N
- Inchi
- InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-18(22)16-19(23)13-11-17-12-14-20(24)21(15-17)25-2/h11-15,24H,3-10,16H2,1-2H3/b13-11+
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.5400
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 13
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- 301.4900
- Alogp
- 5.5400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Dehydro-10-gingerdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-dehydro-[10]-gingerdione
Role
preferred
Source
TCMBank
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.
1-Dehydro-10-gingerdione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
TCMBANKIN005588
Etcm Ingredient
1-Dehydro-10-gingerdione
Itcmdb Generated
ITX-INGREDIENT-39A12F405867ITX-INGREDIENT-FFB1E5D6FE1D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
2.22053
Jy
2.29339
Bic
0.74754
Cic
0.94039
Phi
10.6858
Sic
0.79749
Log D
6.005
Sc 0
25
Sc 1
25
Sc 2
30
Alog P
5.54
Chi 0
18.4934
Chi 1
12.0621
Chi 2
9.75808
Pmi X
84.6298
Energy
15.53
Sc 3 C
5
Sc 3 P
33
Smiles
c1([H])c([H])c(\C([H])=C([H])\C(=O)C([H])([H])C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
7.16838
Chi V 0
15.4227
Chi V 1
9.16071
Chi V 2
6.3177
C Count
21
Kappa 1
23.04
Kappa 2
14.1067
Kappa 3
10.6667
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
101.572
Chi 3 Ch
0
Dipole X
4.23074
Dipole Y
4.02028
Dipole Z
0.00019
Iac Mean
1.28235
Is Chiral
0
Tcm Name
炮姜
Admet Bbb
0.54
Chi V 3 C
0.40509
Chi V 3 P
4.09602
Es Sum D O
23.704
Es Sum T N
0
E Adj Equ
285.116
E Adj Mag
354.413
Hba Count
3
Hbd Count
1
Iac Total
70.5294
Jurs Rasa
0.81031
Jurs Rncg
0.18584
Jurs Rncs
8.72175
Jurs Rpcg
0.25915
Jurs Rpcs
2.00298
Jurs Rpsa
0.18968
Jurs Sasa
646.204
Jurs Tasa
523.629
Jurs Tpsa
122.575
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
109.903
Shadow Xz
71.7379
Shadow Yz
23.251
Shadow Nu
7.2701
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/1-dehydro-[10]-gingerdione.mol2
Chi V 3 Ch
0
Dipole Mag
5.83625
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
9.533
Es Sum Ss O
5.019
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.2631
Kappa 2 Am
12.5638
Kappa 3 Am
9.32052
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.829
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.141
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.041
Es Sum Dss C
-0.189
Es Sum S Ch3
3.665
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-346.228
Jurs Dpsa 3
67.5196
Jurs Fnsa 1
0.76789
Jurs Fnsa 2
-1.48001
Jurs Fnsa 3
-0.09099
Jurs Fpsa 1
0.2321
Jurs Fpsa 2
0.1456
Jurs Fpsa 3
0.0135
Jurs Pnsa 1
496.216
Jurs Pnsa 2
-956.388
Jurs Pnsa 3
-58.7942
Jurs Ppsa 1
149.988
Jurs Ppsa 3
8.72544
Jurs Wnsa 1
320.657
Jurs Wnsa 2
-618.022
Jurs Wnsa 3
-37.993
Jurs Wpsa 1
96.9227
Jurs Wpsa 3
5.63841
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
64.347
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
8.586
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
1
Admet Alog P98
5.541
Admet Ext Ppb
3.0158
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
2
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
30
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
5.54561
Shadow Xyfrac
0.51912
Shadow Xzfrac
0.85304
Shadow Yzfrac
0.79844
Strain Energy
18.06
Es Count Ss Ch2
9
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
346.214
Molecular Sasa
629.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.7262
Shadow Ylength
8.56203
Shadow Zlength
3.40108
Level1 Name En
hemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinal
Admet Bbb Level
1
Molecular Savol
545.593
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13337
Admet Solubility
-4.557
Minimized Energy
-2.53
Molecular Weight
346.210
Molecular Volume
301.49
Molecular Weight
346.461
Num Macro Chains
0
Molecular Formula
C21H30O4
Molecular Formula
C21H30O4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.452
Admet Ext Hepatotoxic
-17.1568
Admet Unknown Alog P98
0
Molecular Surface Area
396.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
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
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.177
Admet Ext Ppb Applicability#Md
13.1411
Fda Maximum Daily Dose (Fdamdd)
0.307
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.2051
Admet Ext Ppb Applicability#Mdpvalue
0.003424
Molecular Fractional Polar Surface Area
0.16
Admet Ext Hepatotoxic Applicability#Md
12.8567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000187
Admet Ext Hepatotoxic Applicability#Mdpvalue
4e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.307