ITCMDBv1
IngredientID 37476

10-gingerdione

C21H32O4

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Herb: 2Ingredient: 1Target: 13Links: 15
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
37476
Core Entity Id
56313
Source Entity Count
1
Preferred Name
10-gingerdione
Name En
Pubchem Id
14440539
Smiles Canonical
CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)O
Molecular Formula
C21H32O4
Molecular Weight
348.4830
Inchikey
QPSYZJDGMPQMSV-UHFFFAOYSA-N
Inchi
InChI=1S/C21H32O4/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/h12,14-15,24H,3-11,13,16H2,1-2H3
Isomeric Smiles
CCCCCCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\O
Cas Id
Ob Score
21.4240
Mol Logp
5.0024
Num H Donors
1
Num H Acceptors
4
Num Rotatable Bonds
13
Drug Likeness
0.2810
Polar Surface Area
63.6000
Molecular Volume
308.0100
Alogp
5.5640

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
10-Gingerdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
10-Gingerdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10-Gingerdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
10-gingerdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
[10]-gingerdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(10)-Gingerdione
Role
alias
Source
HERB_v2
Preferred
No
Name
(10)-Gingerdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one
Role
alias
Source
TCMBank
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
10-gingerdione
Role
alias
Source
TCMBank
Preferred
No
Name
79067-90-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
79067-90-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSVUE
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:175457
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:175457
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15570964
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15570964
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15570964
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)-3,5-tetradecanedione
Role
preferred
Source
TCMBank
Preferred
Yes

Aliases

Additional names normalized into the restored final schema.

[10]-gingerdione干姜GAN JIANGCommon Ginger Dried Rhizome(10)-Gingerdione(Z)-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradec-3-en-5-one1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanedione1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-dione79067-90-6AC1NSVUECHEBI:175457SCHEMBL15570964

Cross References

Trusted external identifiers retained for this final record.

Cas
79067-90-6
Herb
HBIN000118HBIN000119HBIN001482
Npass
NPC146535NPC24311
Tcmid
292758387
Tcmsp
MOL002454
Sym Map
SMIT04684SMIT15545SMIT19053
Tcm Id
9673
Pub Chem
144405395317591
Tcmbank
TCMBANKIN043486TCMBANKIN048651TCMBANKIN060979
Etcm Ingredient
10-Gingerdione[10]-Gingerdione
Itcmdb Generated
ITX-INGREDIENT-2827638CB4CDITX-INGREDIENT-4637B0A7161CITX-INGREDIENT-E72ED4B360DB

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.51326
Jx
2.12418
Jy
2.19389
Bic
0.71598
Cic
1.13058
Phi
11.0088
Sic
0.75654
Log D
5.99
Sc 0
25
Sc 1
25
Sc 2
30
Type
Other ingredients
Alog P
5.564
Chi 0
18.4934
Chi 1
12.0621
Chi 2
9.75808
In Ch I
InChI=1S/C21H32O4/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/h12,14-15,24H,3-11,13,16H2,1-2H3InChI=1S/C21H32O4/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/h12,14-16,23-24H,3-11,13H2,1-2H3/b19-16-
Mol Wt
348.4830000000001
Pmi X
59.825783.1154
Energy
15.5815.98
Sc 3 C
5
Sc 3 P
33
Smiles
CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)O
Zagreb
110
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
7.16838
Chi V 0
15.6822
Chi V 1
9.45713
Chi V 2
6.63164
C Count
21
Kappa 1
23.04
Kappa 2
14.1067
Kappa 3
10.6667
Mol Log P
5.0024000000000065.485100000000006
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.404
Chi 3 Ch
0
Dipole X
4.220785.70724
Dipole Y
-2.259024.18696
Dipole Z
0.000240.00069
Iac Mean
1.26729
In Ch Ikey
QPSYZJDGMPQMSV-UHFFFAOYSA-NZDFMHONYMPZGOT-MNDPQUGUSA-N
Is Chiral
0
Ob Score
21.42397221.4239723921.424
Suppress
01
Tcm Name
干姜
Admet Bbb
0.548
Chi V 3 C
0.44545
Chi V 3 P
4.39015
Es Sum D O
23.824
Es Sum T N
0
E Adj Equ
285.116
E Adj Mag
354.413
Hba Count
3
Hbd Count
1
Iac Total
72.2361
Jurs Rasa
0.810730.81213
Jurs Rncg
0.18711
Jurs Rncs
8.741338.90172
Jurs Rpcg
0.22942
Jurs Rpcs
1.77319
Jurs Rpsa
0.187860.18926
Jurs Sasa
641.993644.462
Jurs Tasa
520.489523.387
Jurs Tpsa
121.075121.504
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
109.986110.397
Shadow Xz
71.857971.8846
Shadow Yz
20.674222.6804
Shadow Nu
7.259267.27456
Tcm Name2
GAN 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-gingerdione.mol2/TCM_database/2007_3d_all/08388.mol2
Reference
2, 1815, 1816, 1817, 1818
Chi V 3 Ch
0
Dipole Mag
5.945226.13805
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
9.557
Es Sum Ss O
5.053
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.5226
Kappa 2 Am
12.7875
Kappa 3 Am
9.51451
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
2
Es Count T N
0
Es Sum Aa Ch
5.054
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.407
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.043
Es Sum S Ch3
3.694
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-311.102-312.122
Jurs Dpsa 3
66.220266.3556
Jurs Fnsa 1
0.742150.74229
Jurs Fnsa 2
-1.42069-1.42095
Jurs Fnsa 3
-0.08978-0.09001
Jurs Fpsa 1
0.25770.25784
Jurs Fpsa 2
0.157360.15744
Jurs Fpsa 3
0.013140.01318
Jurs Pnsa 1
476.547478.292
Jurs Pnsa 2
-912.238-915.578
Jurs Pnsa 3
-57.783-57.8571
Jurs Ppsa 1
165.445166.17
Jurs Ppsa 3
8.437228.49843
Jurs Wnsa 1
305.94308.241
Jurs Wnsa 2
-585.65-590.056
Jurs Wnsa 3
-37.0963-37.2868
Jurs Wpsa 1
106.215107.09
Jurs Wpsa 3
5.416635.47692
Num Pi Bonds
0
Tcm Name En
Common Ginger Dried Rhizome
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
9.696
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
5.564
Admet Ext Ppb
0.651262
Drug Likeness
0.2810.379
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
0
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
32
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
5.484075.51001
Shadow Xyfrac
0.529060.58043
Shadow Xzfrac
0.853040.85573
Shadow Yzfrac
0.790690.79202
Strain Energy
18.1618.28
Es Count Ss Ch2
11
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
348.23
Molecular Sasa
636.294
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.689624.7591
Shadow Ylength
7.674838.42774
Shadow Zlength
3.401113.40351
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCC(=O)/C=C(/CCC1=CC(=C(C=C1)O)OC)\OCCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
547.879
Molecule Weight
348.53
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.966522
Admet Solubility
-4.481
Canonical Smiles
CCCCCCCCCC(=O)C=C(CCC1=CC(=C(C=C1)O)OC)OCCCCCCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
1-(4-Hydroxy-3-methoxyphenyl)tetradecane-3,5-dione(10)-Gingerdione1-(4-Hydroxy-3-methoxyphenyl)-3,5-tetradecanedioneCHEBI:17545779067-90-6
Minimized Energy
-2.3-2.58
Molecular Weight
348.230
Molecular Volume
308.01309.38
Molecular Weight
348.476348.5 g/mol
Molecule Formula
C21H32O4
Num Macro Chains
0
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Num Rotatable Bonds
1314
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4684.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
14
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-6.198
Admet Ext Hepatotoxic
-15.2404
Admet Unknown Alog P98
0
Molecular Surface Area
401.54
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
1
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
11.4882
Fda Maximum Daily Dose (Fdamdd)
0.134
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.3225
Admet Ext Ppb Applicability#Mdpvalue
0.253004
Molecular Fractional Polar Surface Area
0.158
Admet Ext Hepatotoxic Applicability#Md
11.67
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000595
Quantitative Estimate Of Drug Likeness（Qed）
0.379