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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18001
- Core Entity Id
- 23185
- Source Entity Count
- 1
- Preferred Name
- Elsholtziaketone
- Name En
- Pubchem Id
- 521240
- Smiles Canonical
- Cc1ccoc1C(=O)CC(C)C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- MYPGRLGQLDFZMK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3
- Isomeric Smiles
- CC1=C(OC=C1)C(=O)CC(C)C
- Cas Id
- 488-05-1
- Ob Score
- 35.1520
- Mol Logp
- 2.8168
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6460
- Polar Surface Area
- 30.2100
- Molecular Volume
- 151.2600
- Alogp
- 2.8260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Elsholtzia ketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Elsholtziaketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Elsholtziaketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Elsholtziaketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
elsholtziaketone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
半边苏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN BIAN SU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Elsholtzia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Butanone, 3-methyl-1-(3-methyl-2-furanyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Butanone, 3-methyl-1-(3-methyl-2-furanyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-1-(3-methylfuran-2-yl)butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-1-(3-methylfuran-2-yl)butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
488-05-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
488-05-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00197606
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID00197606
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydronaginata ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydronaginata ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Elsholtzia ketone
Role
alias
Source
HERB_v2
Preferred
No
Name
Elsholtzia ketone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Elsholtzione
Role
alias
Source
HERB_v2
Preferred
No
Name
Elsholtzione
Role
alias
Source
itcmdb_public
Preferred
No
Name
MYPGRLGQLDFZMK-UHFFFAOYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MYPGRLGQLDFZMK-UHFFFAOYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10343330
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10343330
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Elsholtzia ketone半边苏BAN BIAN SUCommon Elsholtzia1-Butanone, 3-methyl-1-(3-methyl-2-furanyl)-3-methyl-1-(3-methylfuran-2-yl)butan-1-one488-05-1DTXSID00197606Dihydronaginata ketoneElsholtzioneMYPGRLGQLDFZMK-UHFFFAOYSA-NSCHEMBL10343330
Cross References
Trusted external identifiers retained for this final record.
Cas
488-05-1
Herb
HBIN025019HBIN025021
Npass
NPC88820
Tcmid
370676762
Tcmsp
MOL006227
Sym Map
SMIT07877
Tcm Id
463946412250041463946
Pub Chem
521240
Tcmbank
TCMBANKIN052798TCMBANKIN059760
Etcm Ingredient
elsholtziaketone
Itcmdb Generated
ITX-INGREDIENT-063A36AA1515ITX-INGREDIENT-4B808D71B0BB
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.25162
Jx
2.62922
Jy
2.74701
Bic
0.82232
Cic
0.33333
Phi
2.68681
Sic
0.90701
Log D
2.826
Sc 0
12
Sc 1
12
Sc 2
16
Type
Other ingredients
Alog P
2.826
Chi 0
9.13782
Chi 1
5.60906
Chi 2
5.17887
In Ch I
InChI=1S/C10H14O2/c1-7(2)6-9(11)10-8(3)4-5-12-10/h4-5,7H,6H2,1-3H3
Mol Wt
166.22
Pmi X
34.7189
Cas Id
488-05-1
Energy
25.1
Sc 3 C
4
Sc 3 P
18
Smiles
c1([H])c(C([H])([H])[H])c(C(=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])oc1[H]
Zagreb
56
Chi 3 C
1.01573
Chi 3 P
3.50191
Chi V 0
7.75565
Chi V 1
4.18246
Chi V 2
3.45388
Kappa 1
10.0833
Kappa 2
4.29687
Kappa 3
2.77777
Mol Log P
2.816820000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.669
Chi 3 Ch
0
Dipole X
1.19758
Dipole Y
-0.79454
Dipole Z
-0.04711
Iac Mean
1.29573
In Ch Ikey
MYPGRLGQLDFZMK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
35.151996835.152
Suppress
0
Tcm Name
半边苏
Admet Bbb
0.247
Chi V 3 C
0.67578
Chi V 3 P
1.70898
Es Sum D O
11.443
Es Sum T N
0
E Adj Equ
110.045
E Adj Mag
160
Hba Count
2
Hbd Count
0
Iac Total
33.6892
Jurs Rasa
0.87738
Jurs Rncg
0.36739
Jurs Rncs
6.5345
Jurs Rpcg
0.49666
Jurs Rpcs
2.99895
Jurs Rpsa
0.12261
Jurs Sasa
340.796
Jurs Tasa
299.009
Jurs Tpsa
41.787
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
50.5889
Shadow Xz
33.63
Shadow Yz
22.6226
Shadow Nu
2.28154
Tcm Name2
BAN BIAN SU
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2701.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.43795
Es Sum Aa N
0
Es Sum Aa O
5.077
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
9.04132
Kappa 2 Am
3.56604
Kappa 3 Am
2.21653
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
3.371
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.104
Es Sum S Ch3
5.933
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-189.118
Jurs Dpsa 3
27.7254
Jurs Fnsa 1
0.77746
Jurs Fnsa 2
-0.66473
Jurs Fnsa 3
-0.06901
Jurs Fpsa 1
0.22253
Jurs Fpsa 2
0.08346
Jurs Fpsa 3
0.01235
Jurs Pnsa 1
264.957
Jurs Pnsa 2
-226.537
Jurs Pnsa 3
-23.5165
Jurs Ppsa 1
75.8392
Jurs Ppsa 3
4.20886
Jurs Wnsa 1
90.2965
Jurs Wnsa 2
-77.2031
Jurs Wnsa 3
-8.01436
Jurs Wpsa 1
25.8457
Jurs Wpsa 3
1.43436
Num Pi Bonds
0
Tcm Name En
Common Elsholtzia
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
0.563
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.39
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
2.826
Admet Ext Ppb
-3.80496
Drug Likeness
0.646
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
0
Es Count Dss C
1
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
14
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.11987
Shadow Xyfrac
0.68291
Shadow Xzfrac
0.68553
Shadow Yzfrac
0.69675
Strain Energy
6.87
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
166.099
Molecular Sasa
355.021
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5795
Shadow Ylength
7.00206
Shadow Zlength
4.63696
Admet Bbb Level
1
Isomeric Smiles
CC1=C(OC=C1)C(=O)CC(C)C
Molecular Savol
309.053
Molecule Weight
166.24
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.39927
Admet Solubility
-3.248
Canonical Smiles
CC1=C(OC=C1)C(=O)CC(C)C
Herb Alias Names
488-05-13-methyl-1-(3-methylfuran-2-yl)butan-1-oneElsholtzia ketoneElsholtzioneDihydronaginata ketone1-Butanone, 3-methyl-1-(3-methyl-2-furanyl)-SCHEMBL10343330DTXSID00197606MYPGRLGQLDFZMK-UHFFFAOYSA-N
Minimized Energy
18.23
Molecular Weight
166.100
Molecular Volume
151.26
Molecular Weight
166.217
Num Macro Chains
0
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
3
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
3
Molecular Polar Sasa
60.2293
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.723
Admet Ext Hepatotoxic
-3.97734
Admet Unknown Alog P98
0
Molecular Surface Area
199.83
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
0.169
Admet Ext Ppb Applicability#Md
9.3427
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6839
Admet Ext Ppb Applicability#Mdpvalue
0.987062
Molecular Fractional Polar Surface Area
0.151
Admet Ext Hepatotoxic Applicability#Md
9.71779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000005
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.158552
Quantitative Estimate Of Drug Likeness（Qed）
0.646