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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20142
- Core Entity Id
- 25567
- Source Entity Count
- 1
- Preferred Name
- Gingerdione
- Name En
- Pubchem Id
- 162952
- Smiles Canonical
- CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
- Molecular Formula
- C17H24O4
- Molecular Weight
- 292.3750
- Inchikey
- KMNVXQHNIWUUSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3
- Isomeric Smiles
- CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
- Cas Id
- 61871-71-4
- Ob Score
- 7.9100
- Mol Logp
- 3.4420
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.5300
- Polar Surface Area
- 63.6000
- Molecular Volume
- 251.0700
- Alogp
- 3.7390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Gingerdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-gingerdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-gingerdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gingerdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gingerdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Gingerdione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
[6]-gingerdione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
[6]-gingerdione
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
(6)-Gingerdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Decanedione, 1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Decanedione, 1-(4-hydroxy-3-methoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
61871-71-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
61871-71-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Gingerdione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gingerdione
Role
alias
Source
HERB_v2
Preferred
No
Name
L2L6JCL6YY
Role
alias
Source
HERB_v2
Preferred
No
Name
L2L6JCL6YY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L2L6JCL6YY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-L2L6JCL6YY
Role
alias
Source
HERB_v2
Preferred
No
Name
[6]-Gingerdione
Role
alias
Source
HERB_v2
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.
6-Gingerdione[6]-gingerdione炮姜Roasted Ginger(6)-Gingerdione1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedione1-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione3,5-Decanedione, 1-(4-hydroxy-3-methoxyphenyl)-61871-71-4L2L6JCL6YYUNII-L2L6JCL6YY7.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.
Cas
61871-71-4
Herb
HBIN001476HBIN012362HBIN027659
Npass
NPC163083NPC56346
Tcmid
2456231029
Tcmsp
MOL002488MOL006125
Sym Map
SMIT04713SMIT07791SMIT18654SMIT19206
Tcm Id
12992129932437440679676
Pub Chem
162952
Tcmbank
TCMBANKIN005025TCMBANKIN030997TCMBANKIN060844
Etcm Ingredient
[6]-gingerdione
Itcmdb Generated
ITX-INGREDIENT-036F9B43DB03ITX-INGREDIENT-16A05C837C73ITX-INGREDIENT-BD1C343E56ABITX-INGREDIENT-CED23A1B80FEITX-INGREDIENT-D3B9368B60C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.6897
Jx
2.30562
Jy
2.39264
Bic
0.78496
Cic
0.70261
Phi
7.86606
Sic
0.84003
Log D
4.165
Sc 0
21
Sc 1
21
Sc 2
26
Type
Blood ingredients,Other ingredients
Alog P
3.739
Chi 0
15.6649
Chi 1
10.0621
Chi 2
8.34386
In Ch I
InChI=1S/C17H24O4/c1-3-4-5-6-14(18)12-15(19)9-7-13-8-10-16(20)17(11-13)21-2/h8,10-11,20H,3-7,9,12H2,1-2H3
Mol Wt
292.375
Pmi X
54.746972.408
Cas Id
61871-71-4
Energy
15.1315.8
Sc 3 C
5
Sc 3 P
29
Smiles
CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OCc1(O[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=O)c([H])c1[H]c1([H])c([H])c(C([H])([H])C([H])([H])C(=O)C([H])([H])C(=O)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
94
37 Flag
37
Chi 3 C
1.18384
Chi 3 P
6.16838
Chi V 0
12.8538
Chi V 1
7.45713
Chi V 2
5.21743
C Count
17
Kappa 1
19.0476
Kappa 2
10.6805
Kappa 3
7.70511
Mol Log P
3.442000000000002
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
82
Chi 3 Ch
0
Dipole X
-0.50554-1.5595
Dipole Y
0.301071.31827
Dipole Z
0.000224e-05
Iac Mean
1.3246
In Ch Ikey
KMNVXQHNIWUUSE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
7.9099547677.918.8728.8720708238.872071
Suppress
01
Tcm Name
炮姜生姜
Admet Bbb
-0.017
Chi V 3 C
0.44545
Chi V 3 P
3.39015
Es Sum D O
23.39
Es Sum T N
0
E Adj Equ
230.79
E Adj Mag
296.423
Hba Count
3
Hbd Count
1
Iac Total
59.6074
Jurs Rasa
0.772370.77431
Jurs Rncg
0.21057
Jurs Rncs
10.01759.9272
Jurs Rpcg
0.22942
Jurs Rpcs
1.77319
Jurs Rpsa
0.225680.22762
Jurs Sasa
531.911537.439
Jurs Tasa
410.836416.15
Jurs Tpsa
121.075121.289
Num Atoms
21
Num Bonds
21
Num Rings
1
Shadow Xy
90.284190.7167
Shadow Xz
56.419956.4979
Shadow Yz
20.972322.7175
Shadow Nu
5.762395.78821
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-gingerdione.mol2/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/炮姜/structure/[6]-gingerdione.mol2
Chi V 3 Ch
0
Dipole Mag
1.411881.58829
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
9.497
Es Sum Ss O
5.022
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5313
Kappa 2 Am
9.42241
Kappa 3 Am
6.64634
Num Hdonors
1
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
5.022
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.394
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.014
Es Sum S Ch3
3.569
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-202.953-206.065
Jurs Dpsa 3
60.291660.7507
Jurs Fnsa 1
0.690770.69171
Jurs Fnsa 2
-1.17506-1.17664
Jurs Fnsa 3
-0.09726-0.09752
Jurs Fpsa 1
0.308280.30922
Jurs Fpsa 2
0.188250.18882
Jurs Fpsa 3
0.015780.01583
Jurs Pnsa 1
367.432371.752
Jurs Pnsa 2
-625.022-632.371
Jurs Pnsa 3
-51.8703-52.2698
Jurs Ppsa 1
164.479165.687
Jurs Ppsa 3
8.421278.48097
Jurs Wnsa 1
195.441199.794
Jurs Wnsa 2
-332.456-339.861
Jurs Wnsa 3
-27.5904-28.0918
Jurs Wpsa 1
87.488489.0467
Jurs Wpsa 3
4.479374.558
Num Pi Bonds
0
Tcm Name En
Roasted GingerZingiber officinale
Level1 Name
1.解表药(28-28)7.止血药(25-26)
Level2 Name
1.发散风寒药(16-16)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
4.422
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
3.739
Admet Ext Ppb
0.676628
Drug Likeness
0.53
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
24
Num Ring Bonds
6
Organic Count
21
Rad Of Gyration
4.134084.16486
Shadow Xyfrac
0.552180.5988
Shadow Xzfrac
0.843990.84624
Shadow Yzfrac
0.797720.80423
Strain Energy
17.5217.93
Es Count Ss Ch2
7
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
292.167
Molecular Sasa
537.175
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.600719.6842
Shadow Ylength
7.729088.30626
Shadow Zlength
3.400743.40147
Level1 Name En
exterior-releasing medicinalhemostatic medicinal
Level2 Name En
meridian-warming hemostatic medicinalwind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Molecular Savol
465.832
Molecule Weight
292.41
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.039449
Admet Solubility
-3.352
Canonical Smiles
CCCCCC(=O)CC(=O)CCC1=CC(=C(C=C1)O)OC
Herb Alias Names
Gingerdione[6]-Gingerdione61871-71-41-(4-hydroxy-3-methoxyphenyl)decane-3,5-dione(6)-Gingerdione1-(4-Hydroxy-3-methoxyphenyl)-3,5-decanedioneUNII-L2L6JCL6YYL2L6JCL6YY3,5-Decanedione, 1-(4-hydroxy-3-methoxyphenyl)-
Minimized Energy
-2.13-2.39
Molecular Weight
292.170
Molecular Volume
251.07
Molecular Weight
292.37292.37g/mol
Molecule Formula
C17H24O4
Num Macro Chains
0
Molecular Formula
C17H24O4
Molecular Formula
C17H24O4
Molecular Formula
C17H24O4
Num Rotatable Bonds
10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4713.07791.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
10
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.174
Admet Ext Hepatotoxic
-10.7477
Admet Unknown Alog P98
0
Molecular Surface Area
331.87
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.208
Admet Ext Ppb Applicability#Md
11.1102
Fda Maximum Daily Dose (Fdamdd)
0.153
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8287
Admet Ext Ppb Applicability#Mdpvalue
0.429714
Molecular Fractional Polar Surface Area
0.191
Admet Ext Hepatotoxic Applicability#Md
11.5736
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.1e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000855
Quantitative Estimate Of Drug Likeness（Qed）
0.530