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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7561
- Core Entity Id
- 11587
- Source Entity Count
- 1
- Preferred Name
- 6-dehydrogingerdione
- Name En
- Pubchem Id
- 22321203
- Smiles Canonical
- CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- FZWNRFAUDBWSKY-QNQPVOBRSA-N
- Inchi
- InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+
- Isomeric Smiles
- CCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\O
- Cas Id
- 76060-35-0
- Ob Score
- 23.7290
- Mol Logp
- 3.5226
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.3280
- Polar Surface Area
- 66.7600
- Molecular Volume
- 242.5000
- Alogp
- 3.7350
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Dehydrogingerdione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
6-Dehydrogingerdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-Dehydrogingerdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-dehydrogingerdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[6]-dehydrogingerdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
[6]-dehydrogingerdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)deca-1,3-dien-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6)-Dehydrogingerdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6)-Dehydrogingerdione
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Decene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Decene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Dehydro-6-gingerdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Dehydro-[6]-gingerdione
Role
alias
Source
HERB_v2
Preferred
No
Name
6-dehydrogingerdione
Role
alias
Source
TCMBank
Preferred
No
Name
748159-33-3
Role
alias
Source
HERB_v2
Preferred
No
Name
748159-33-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
76060-35-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
76060-35-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUAS
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSUAS
Role
alias
Source
SymMap_v2
Preferred
No
Name
C17746
Role
alias
Source
HERB_v2
Preferred
No
Name
C17746
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:172522
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:172522
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81311
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81311
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1096043
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1096043
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL555195
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL555195
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10822876
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10822876
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL14952275
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL14952275
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22958888
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL22958888
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydrogingerdione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
dehydrogingerdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zingiber officinale
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
[6]-dehydrogingerdione生姜SHENG JIANGFresh Common Ginger(1E,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxy-phenyl)deca-1,3-dien-5-one(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)deca-1,3-dien-5-one(6)-Dehydrogingerdione(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione1-Decene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-1-Dehydro-6-gingerdione1-Dehydro-[6]-gingerdione748159-33-376060-35-0AC1NSUASC17746CHEBI:172522CHEBI:81311CHEMBL1096043CHEMBL555195DTXSID10822876SCHEMBL14952275SCHEMBL22958888DehydrogingerdioneZingiber officinale1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
76060-35-0
Herb
HBIN012301HBIN012302HBIN023037
Npass
NPC10557NPC158949
Tcmid
247974920
Tcmsp
MOL006127
Sym Map
SMIT01231SMIT23415
Tcm Id
158172437351009745
Pub Chem
223212039796015
Tcmbank
TCMBANKIN039697TCMBANKIN055644TCMBANKIN060843TCMBANKIN019573
Etcm Ingredient
6-Dehydrogingerdionedehydrogingerdione
Itcmdb Generated
ITX-INGREDIENT-14ED3B2A798AITX-INGREDIENT-DA41F2D27054ITX-INGREDIENT-6A1E6E47C3C4ITX-INGREDIENT-75AD9ADFC08AITX-INGREDIENT-B273B2BD4D79
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91612
Jx
2.57043
Jy
2.66549
Bic
0.8236
Cic
0.47619
Phi
7.60839
Sic
0.89158
Log D
3.127
Sc 0
21
Sc 1
21
Sc 2
26
Type
Other ingredients
Alog P
3.735
Chi 0
15.6649
Chi 1
10.0621
Chi 2
8.34386
In Ch I
InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-11,20H,3-6,12H2,1-2H3/b9-7+InChI=1S/C17H22O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h7-12,19-20H,3-6H2,1-2H3/b9-7+,15-12-
Mol Wt
290.359
Pmi X
60.223973.4568
Cas Id
76060-35-0
Energy
13.624.04
Sc 3 C
5
Sc 3 P
29
Smiles
CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)OCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OCc1([H])c(\C([H])=C([H])/C(=C([H])/C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)/O[H])c([H])c([H])c(O[H])c1OC([H])([H])[H]
Zagreb
94
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.16838
Chi V 0
12.5035
Chi V 1
7.05043
Chi V 2
4.75724
C Count
17
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
7.70511
Mol Log P
3.5226000000000024.005300000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
85.197
Chi 3 Ch
0
Dipole X
0.352293.1496
Dipole Y
-1.297171.25302
Dipole Z
-0.00016-0.00072
Iac Mean
1.34267
In Ch Ikey
FZWNRFAUDBWSKY-QNQPVOBRSA-NJUKHKHMSQCQHEN-VQHVLOKHSA-N
Is Chiral
0
Ob Score
23.72923.729030823.729031
Suppress
0
Tcm Name
生姜
Admet Bbb
-0.073
Chi V 3 C
0.37756
Chi V 3 P
2.98592
Es Sum D O
11.561
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
2
Hbd Count
2
Iac Total
57.735
Jurs Rasa
0.763010.7931
Jurs Rncg
0.20153
Jurs Rncs
3.325426.69404
Jurs Rpcg
0.31374
Jurs Rpcs
2.273332.42488
Jurs Rpsa
0.206890.23698
Jurs Sasa
524.099536.221
Jurs Tasa
409.145415.667
Jurs Tpsa
108.432127.075
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
89.013889.6145
Shadow Xz
54.812455.84
Shadow Yz
21.020121.8657
Shadow Nu
5.588195.70981
Tcm Name2
SHENG JIANG
V Adj Equ
200.089
V Adj Mag
226.477
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/6-dehydrogingerdione.mol2/TCM_database/2003_3d_all/2062.mol2
Reference
22, 1815, 1816, 1817, 1820
Chi V 3 Ch
0
Dipole Mag
1.30163.40626
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
19.17
Es Sum Ss O
4.996
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.3019
Kappa 2 Am
9.23458
Kappa 3 Am
6.48987
Num Hdonors
12
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
1
Es Count T N
0
Es Sum Aa Ch
4.835
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.166
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.333
Es Sum Dss C
-0.156
Es Sum S Ch3
3.542
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-228.47-249.288
Jurs Dpsa 3
56.310163.0434
Jurs Fnsa 1
0.717960.73244
Jurs Fnsa 2
-1.28533-1.31126
Jurs Fnsa 3
-0.09523-0.10564
Jurs Fpsa 1
0.267550.28203
Jurs Fpsa 2
0.134560.14184
Jurs Fpsa 3
0.011930.01221
Jurs Pnsa 1
376.284392.754
Jurs Pnsa 2
-673.635-703.12
Jurs Pnsa 3
-49.9098-56.6461
Jurs Ppsa 1
143.467147.814
Jurs Ppsa 3
6.397356.40023
Jurs Wnsa 1
197.21210.603
Jurs Wnsa 2
-353.051-377.027
Jurs Wnsa 3
-26.1577-30.3748
Jurs Wpsa 1
76.929777.4691
Jurs Wpsa 3
3.354353.43039
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
67.861
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.38
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
2
Admet Alog P98
3.735
Admet Ext Ppb
2.38657
Drug Likeness
0.3280.429
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
3
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 Hacceptors
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
3.686574.19999
Shadow Xyfrac
0.576470.58903
Shadow Xzfrac
0.84580.84606
Shadow Yzfrac
0.788880.79132
Strain Energy
16.1217.57
Es Count Ss Ch2
4
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
290.152
Molecular Sasa
531.043
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.027119.4155
Shadow Ylength
7.835958.1153
Shadow Zlength
3.400373.40488
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CCCCCC(=O)/C=C(/C=C/C1=CC(=C(C=C1)O)OC)\OCCCCCC(=O)CC(=O)/C=C/C1=CC(=C(C=C1)O)OC
Molecular Savol
464.026
Molecule Weight
290.39
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.52245
Admet Solubility
-3.118
Canonical Smiles
CCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)OCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC
Herb Alias Names
76060-35-01-Dehydro-6-gingerdione(E)-1-(4-hydroxy-3-methoxyphenyl)dec-1-ene-3,5-dione1-Decene-3,5-dione, 1-(4-hydroxy-3-methoxyphenyl)-, (1E)-(6)-DehydrogingerdioneCHEMBL1096043SCHEMBL22958888DTXSID10822876CHEBI:172522
Minimized Energy
-2.526.47
Molecular Weight
290.150
Molecular Volume
242.5
Molecular Weight
290.35290.354290.4 g/mol
Molecule Formula
C17H22O4
Num Macro Chains
0
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Num Rotatable Bonds
89
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
8
Molecular Polar Sasa
120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.496
Admet Ext Hepatotoxic
-10.2554
Admet Unknown Alog P98
0
Molecular Surface Area
326.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
66.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.226
Admet Ext Ppb Applicability#Md
13.9319
Fda Maximum Daily Dose (Fdamdd)
0.293
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0131
Admet Ext Ppb Applicability#Mdpvalue
0.000142
Molecular Fractional Polar Surface Area
0.204
Admet Ext Hepatotoxic Applicability#Md
12.6985
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002866
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000088e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.429