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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27090
- Core Entity Id
- 33298
- Source Entity Count
- 1
- Preferred Name
- Naginataketone
- Name En
- Pubchem Id
- 564412
- Smiles Canonical
- CC1=C(OC=C1)C(=O)C=C(C)C
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- XWFVDCOWPBJQFH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3
- Isomeric Smiles
- CC1=C(OC=C1)C(=O)C=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7369
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4970
- Polar Surface Area
- 30.2100
- Molecular Volume
- 142.6800
- Alogp
- 2.9970
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Naginataketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Naginataketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Naginataketone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
naginataketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6138-88-1
Role
alias
Source
HERB_v2
Preferred
No
Name
6138-88-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762986
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040762986
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20340399
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20340399
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroelsholtzia ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydroelsholtzia ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elsholtzione, .alpha.-dehydro
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elsholtzione, .alpha.-dehydro
Role
alias
Source
HERB_v2
Preferred
No
Name
Naginata ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Naginata ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
XWFVDCOWPBJQFH-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
XWFVDCOWPBJQFH-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydroelsholtzione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
dehydroelsholtzione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
回回苏梗
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI HUI SU GENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Crisped Common Perilla Stem
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-one3-methyl-1-(3-methylfuran-2-yl)but-2-en-1-one6138-88-1AKOS040762986DTXSID20340399Dehydroelsholtzia ketoneElsholtzione, .alpha.-dehydroNaginata ketoneXWFVDCOWPBJQFH-UHFFFAOYSA-NDehydroelsholtzione回回苏梗HUI HUI SU GENGCrisped Common Perilla Stem
Cross References
Trusted external identifiers retained for this final record.
Cas
6138-88-1
Herb
HBIN036286HBIN023027
Npass
NPC312454
Tcmid
15230
Tcm Id
232365103
Pub Chem
564412
Tcmbank
TCMBANKIN001576TCMBANKIN011666TCMBANKIN053910
Etcm Ingredient
Naginataketone
Itcmdb Generated
ITX-INGREDIENT-58DCD9860062ITX-INGREDIENT-8FC36EF10916
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02205
Jx
2.83841
Jy
2.96389
Bic
0.74722
Cic
0.5629
Phi
2.48203
Sic
0.84298
Log D
2.997
Sc 0
12
Sc 1
12
Sc 2
16
Alog P
2.997
Chi 0
9.13782
Chi 1
5.60906
Chi 2
5.17887
In Ch I
InChI=1S/C10H12O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-6H,1-3H3
Mol Wt
164.204
Pmi X
35.3765
Energy
26.49
Sc 3 C
4
Sc 3 P
18
Smiles
CC1=C(OC=C1)C(=O)C=C(C)C
Zagreb
56
Chi 3 C
1.01573
Chi 3 P
3.50191
Chi V 0
7.54854
Chi V 1
3.8433
Chi V 2
3.01867
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.77777
Mol Log P
2.736920000000001
Sc 3 Ch
0
Alog P Mr
48.571
Chi 3 Ch
0
Dipole X
-0.15426
Dipole Y
1.38778
Dipole Z
-0.00015
Iac Mean
1.32501
In Ch Ikey
XWFVDCOWPBJQFH-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
回回苏梗
Admet Bbb
0.3
Chi V 3 C
0.54296
Chi V 3 P
1.50565
Es Sum D O
11.366
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.85273
Jurs Rncg
0.36566
Jurs Rncs
6.34702
Jurs Rpcg
0.54019
Jurs Rpcs
4.30556
Jurs Rpsa
0.14726
Jurs Sasa
339.32
Jurs Tasa
289.348
Jurs Tpsa
49.9716
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.4635
Shadow Xz
28.7773
Shadow Yz
18.6556
Shadow Nu
3.05962
Tcm Name2
HUI HUI SU GENG
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/6131.mol2
Reference
6, 660, 1521
Chi V 3 Ch
0
Dipole Mag
1.39632
Es Sum Aa N
0
Es Sum Aa O
5.032
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.78354
Kappa 2 Am
3.39093
Kappa 3 Am
2.08474
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.312
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.327
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.575
Es Sum Dss C
0.924
Es Sum S Ch3
5.626
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-223.387
Jurs Dpsa 3
26.2969
Jurs Fnsa 1
0.82916
Jurs Fnsa 2
-0.71146
Jurs Fnsa 3
-0.06388
Jurs Fpsa 1
0.17083
Jurs Fpsa 2
0.06607
Jurs Fpsa 3
0.01362
Jurs Pnsa 1
281.354
Jurs Pnsa 2
-241.411
Jurs Pnsa 3
-21.6742
Jurs Ppsa 1
57.9663
Jurs Ppsa 3
4.62274
Jurs Wnsa 1
95.469
Jurs Wnsa 2
-81.9155
Jurs Wnsa 3
-7.35448
Jurs Wpsa 1
19.6691
Jurs Wpsa 3
1.56859
Num Pi Bonds
0
Tcm Name En
Crisped Common Perilla Stem
Admet Psa 2 D
29.855
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
2
Num H Donors
0
Admet Alog P98
2.997
Admet Ext Ppb
-5.0536
Drug Likeness
0.497
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
Es Count S Ch3
3
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.17296
Shadow Xyfrac
0.70125
Shadow Xzfrac
0.81341
Shadow Yzfrac
0.77777
Strain Energy
6.41
Es Count Ss Ch2
0
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
164.084
Molecular Sasa
350.717
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.404
Shadow Ylength
7.05373
Shadow Zlength
3.40043
Admet Bbb Level
1
Isomeric Smiles
CC1=C(OC=C1)C(=O)C=C(C)C
Molecular Savol
307.751
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.63905
Admet Solubility
-3.493
Canonical Smiles
CC1=C(OC=C1)C(=O)C=C(C)C
Herb Alias Names
Naginata ketone6138-88-13-methyl-1-(3-methylfuran-2-yl)but-2-en-1-oneElsholtzione, .alpha.-dehydro1-(3-Methyl-2-furanyl)-3-methyl-2-buten-1-oneDehydroelsholtzia ketoneDTXSID20340399XWFVDCOWPBJQFH-UHFFFAOYSA-NAKOS040762986
Minimized Energy
20.08
Molecular Weight
164.080
Molecular Volume
142.68
Molecular Weight
164.2 g/mol
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
12
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.731
Admet Ext Hepatotoxic
-3.88734
Admet Unknown Alog P98
0
Molecular Surface Area
197.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
30.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.171
Admet Ext Ppb Applicability#Md
9.62663
Fda Maximum Daily Dose (Fdamdd)
0.215
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7453
Admet Ext Ppb Applicability#Mdpvalue
0.966141
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
11.6651
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.035118
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000606
Quantitative Estimate Of Drug Likeness（Qed）
0.497