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Herb: 2Ingredient: 1Target: 6Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37419
- Core Entity Id
- 56201
- Source Entity Count
- 1
- Preferred Name
- 10-dehydrogingerdione
- Name En
- Pubchem Id
- 131750874
- Smiles Canonical
- CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)O
- Molecular Formula
- C21H30O4
- Molecular Weight
- 346.4670
- Inchikey
- NILVTWAPVHQVPS-PBYGQCEKSA-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
- CCCCCCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\O
- Cas Id
- 82206-04-0
- Ob Score
- Mol Logp
- 5.0830
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2250
- Polar Surface Area
- 63.6000
- Molecular Volume
- 297.7200
- Alogp
- 5.5400
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
10-Dehydrogingerdione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
10-Dehydrogingerdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10-Dehydrogingerdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Dehydrogingerdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-dehydrogingerdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
10-dehydrogingerdione
Role
preferred
Source
HERB_v2
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
(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
(Z)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSUAV
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSUAV
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:174685
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174685
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
生姜SHENG JIANGFresh Common Ginger(1Z,3Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradeca-1,3-dien-5-one(Z)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dioneAC1NSUAVCHEBI:174685
Cross References
Trusted external identifiers retained for this final record.
Cas
82206-04-0
Herb
HBIN000101HBIN000102
Tcmid
4921
Sym Map
SMIT14950
Tcm Id
9755
Pub Chem
1317508745316450
Tcmbank
TCMBANKIN008415TCMBANKIN039838TCMBANKIN054926
Etcm Ingredient
10-Dehydrogingerdione
Itcmdb Generated
ITX-INGREDIENT-54DF434F0502ITX-INGREDIENT-FC4ED208923D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.70346
Jx
2.220532.31612
Jy
2.293392.3913
Bic
0.74754
Cic
0.94039
Phi
10.685810.7228
Sic
0.79749
Log D
4.9526.005
Sc 0
25
Sc 1
25
Sc 2
30
Type
Other ingredients
Alog P
5.545.56
Chi 0
18.4934
Chi 1
12.0621
Chi 2
9.75808
In Ch I
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-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/h11-16,23-24H,3-10H2,1-2H3/b13-11-,19-16-
Mol Wt
346.467346.4670000000001
Pmi X
60.760695.6369
Cas Id
82206-04-0
Energy
15.6823.15
Sc 3 C
5
Sc 3 P
33
Smiles
CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)Oc1([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])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
110
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
7.16838
Chi V 0
15.331915.4227
Chi V 1
9.050439.16071
Chi V 2
6.171456.3177
C Count
21
Kappa 1
23.04
Kappa 2
14.1067
Kappa 3
10.6667
Mol Log P
5.0830000000000065.565700000000007
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
101.572103.601
Chi 3 Ch
0
Dipole X
5.549017.12777
Dipole Y
-2.272492.41335
Dipole Z
-0.002520.00016
Iac Mean
1.28235
In Ch Ikey
NILVTWAPVHQVPS-PBYGQCEKSA-NQJDGTTCAEQPSJA-QBFSEMIESA-N
Is Chiral
0
Suppress
0
Tcm Name
生姜
Admet Bbb
0.4910.54
Chi V 3 C
0.377560.40509
Chi V 3 P
3.985924.09602
Es Sum D O
11.82123.704
Es Sum T N
0
E Adj Equ
285.116
E Adj Mag
354.413
Hba Count
23
Hbd Count
12
Iac Total
70.5294
Jurs Rasa
0.809170.82725
Jurs Rncg
0.180080.18584
Jurs Rncs
2.971538.76157
Jurs Rpcg
0.259150.31374
Jurs Rpcs
2.065572.27333
Jurs Rpsa
0.172740.19082
Jurs Sasa
627.713637.86
Jurs Tasa
516.141519.281
Jurs Tpsa
108.432121.718
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
108.232109.679
Shadow Xz
69.905771.6674
Shadow Yz
20.993423.1069
Shadow Nu
7.071247.24992
Tcm Name2
SHENG JIANG
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/生姜/structure/10-dehydrogingerdione.mol2/TCM_database/2003_3d_all/2063.mol2
Reference
2, 1815, 1817
Chi V 3 Ch
0
Dipole Mag
5.996317.52525
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
19.3749.533
Es Sum Ss O
5.0195.027
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.263121.293
Kappa 2 Am
12.563812.5896
Kappa 3 Am
9.320529.34286
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
12
Es Count T N
0
Es Sum Aa Ch
4.8294.867
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.1411.179
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.0414.397
Es Sum Dss C
-0.126-0.189
Es Sum S Ch3
3.6653.673
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-334.983-346.579
Jurs Dpsa 3
61.860566.8168
Jurs Fnsa 1
0.766820.77167
Jurs Fnsa 2
-1.4873-1.5363
Jurs Fnsa 3
-0.08842-0.0914
Jurs Fpsa 1
0.228320.23317
Jurs Fpsa 2
0.117270.14323
Jurs Fpsa 3
0.010130.01335
Jurs Pnsa 1
481.348492.219
Jurs Pnsa 2
-948.684-964.351
Jurs Pnsa 3
-55.4986-58.2964
Jurs Ppsa 1
145.64146.365
Jurs Ppsa 3
6.36198.52043
Jurs Wnsa 1
302.149313.967
Jurs Wnsa 2
-605.127-605.336
Jurs Wnsa 3
-34.8372-37.1849
Jurs Wpsa 1
91.875292.898
Jurs Wpsa 3
3.993455.43483
Num Pi Bonds
0
Tcm Name En
Fresh Common Ginger
Admet Psa 2 D
64.34767.861
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
12
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.5868.617
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
12
Admet Alog P98
5.5415.56
Admet Ext Ppb
2.771283.0158
Drug Likeness
0.2250.307
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
23
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
30
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
4.911475.56353
Shadow Xyfrac
0.525460.57485
Shadow Xzfrac
0.853990.85483
Shadow Yzfrac
0.793280.79772
Strain Energy
17.6118.08
Es Count Ss Ch2
89
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
629.834630.162
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.058924.6539
Shadow Ylength
7.738928.56117
Shadow Zlength
3.400573.40236
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCC(=O)/C=C(/C=C\C1=CC(=C(C=C1)O)OC)\OCCCCCCCCCC(=O)CC(=O)/C=C\C1=CC(=C(C=C1)O)OC
Molecular Savol
545.593546.073
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.13337-4.05944
Admet Solubility
-4.24-4.557
Canonical Smiles
CCCCCCCCCC(=O)C=C(C=CC1=CC(=C(C=C1)O)OC)OCCCCCCCCCC(=O)CC(=O)C=CC1=CC(=C(C=C1)O)OC
Herb Alias Names
CHEBI:174685(Z)-1-(4-hydroxy-3-methoxyphenyl)tetradec-1-ene-3,5-dione
Minimized Energy
-2.45.54
Molecular Weight
346.210
Molecular Volume
297.72302.86
Molecular Weight
346.461346.466
Molecule Formula
C21H30O4
Num Macro Chains
0
Molecular Formula
C21H30O4
Molecular Formula
C 21 H 30 O 4C21H30O4
Molecular Formula
C21H30O4
Num Rotatable Bonds
1213
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
1213
Molecular Polar Sasa
111.862120.524
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.452-6.518
Admet Ext Hepatotoxic
-14.8554-17.1568
Admet Unknown Alog P98
0
Molecular Surface Area
396.37396.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
Num Pseudo Stereo Atoms
0
Admet Absorption Level
01
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.666.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1770.191
Admet Ext Ppb Applicability#Md
13.141114.511
Fda Maximum Daily Dose (Fdamdd)
0.307
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.859113.2051
Admet Ext Ppb Applicability#Mdpvalue
0.0000090.003424
Molecular Fractional Polar Surface Area
0.160.168
Admet Ext Hepatotoxic Applicability#Md
12.688912.8567
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.0001870.000424
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0000084e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.307