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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17921
- Core Entity Id
- 23094
- Source Entity Count
- 1
- Preferred Name
- Egomaketone
- Name En
- Pubchem Id
- 42978
- Smiles Canonical
- CC(=CCC(=O)C1=COC=C1)C
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- MGIXHQSSTZKVOO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
- Isomeric Smiles
- CC(=CCC(=O)C1=COC=C1)C
- Cas Id
- 59204-74-9
- Ob Score
- Mol Logp
- 2.8186
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5080
- Polar Surface Area
- 30.2100
- Molecular Volume
- 138.2200
- Alogp
- 2.2540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Egomaketone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Egomaketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Egomaketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Egomaketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
egomaketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(furan-3-yl)-4-methylpent-3-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(furan-3-yl)-4-methylpent-3-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-(4-methyl-3-pentenoyl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
3-(4-methyl-3-pentenoyl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Penten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Penten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Penten-1-one, 1-(3-furanyl)-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Penten-1-one, 1-(3-furanyl)-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
59204-74-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
59204-74-9
Role
alias
Source
HERB_v2
Preferred
No
Name
Egomacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
Egomacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3484
Role
alias
Source
itcmdb_public
Preferred
No
Name
HSDB 3484
Role
alias
Source
HERB_v2
Preferred
No
Name
O37E2Q1R62
Role
alias
Source
HERB_v2
Preferred
No
Name
O37E2Q1R62
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-O37E2Q1R62
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-O37E2Q1R62
Role
alias
Source
itcmdb_public
Preferred
No
Name
白苏子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
紫苏梗Common Perilla Stem
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Perilla Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(furan-3-yl)-4-methylpent-3-en-1-one3-(4-methyl-3-pentenoyl)furan3-Penten-1-one3-Penten-1-one, 1-(3-furanyl)-4-methyl-59204-74-9EgomacetoneHSDB 3484O37E2Q1R62UNII-O37E2Q1R62白苏子紫苏梗Common Perilla StemCommon Perilla Fruit
Cross References
Trusted external identifiers retained for this final record.
Cas
59204-74-9
Herb
HBIN024911
Tcmid
6715
Sym Map
SMIT23714
Tcm Id
4671
Pub Chem
42978
Tcmbank
TCMBANKIN007040TCMBANKIN053903
Etcm Ingredient
Egomaketone
Itcmdb Generated
ITX-INGREDIENT-2FAD1765EBC7ITX-INGREDIENT-EDEA7FFDA434ITX-INGREDIENT-1C4404DFFD86
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.49009
Jy
2.5905
Bic
0.76277
Cic
0.5
Phi
2.85788
Sic
0.86052
Log D
2.254
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
2.254
Chi 0
8.97469
Chi 1
5.69837
Chi 2
4.99301
In Ch I
InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3,5-7H,4H2,1-2H3
Mol Wt
164.204
Pmi X
25.479
Cas Id
59204-74-9
Energy
22.12
Sc 3 C
3
Sc 3 P
16
Smiles
CC(=CCC(=O)C1=COC=C1)C
Zagreb
54
Chi 3 C
0.81061
Chi 3 P
3.40392
Chi V 0
7.333
Chi V 1
3.88668
Chi V 2
2.9208
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
2.818600000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
48.201
Chi 3 Ch
0
Dipole X
1.53117
Dipole Y
0.41906
Dipole Z
-0.0002
Iac Mean
1.32501
In Ch Ikey
MGIXHQSSTZKVOO-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
白苏子
Admet Bbb
0.07
Chi V 3 C
0.44417
Chi V 3 P
1.53885
Es Sum D O
11.305
Es Sum T N
0
E Adj Equ
106.313
E Adj Mag
147.207
Hba Count
2
Hbd Count
0
Iac Total
31.8003
Jurs Rasa
0.82212
Jurs Rncg
0.36475
Jurs Rncs
9.53602
Jurs Rpcg
0.49122
Jurs Rpcs
3.44063
Jurs Rpsa
0.17787
Jurs Sasa
346.959
Jurs Tasa
285.242
Jurs Tpsa
61.7162
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.4892
Shadow Xz
33.2088
Shadow Yz
17.8946
Shadow Nu
3.49295
Tcm Name2
紫苏梗Common Perilla Stem
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/2669.mol2
Reference
6, 660
Chi V 3 Ch
0
Dipole Mag
1.58748
Es Sum Aa N
0
Es Sum Aa O
4.8
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
3.90441
Kappa 3 Am
2.69105
Num Hdonors
0
Num Chains
3
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
4.664
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.645
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.912
Es Sum Dss C
1.261
Es Sum S Ch3
3.949
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-135.382
Jurs Dpsa 3
32.8098
Jurs Fnsa 1
0.69509
Jurs Fnsa 2
-0.61946
Jurs Fnsa 3
-0.07807
Jurs Fpsa 1
0.3049
Jurs Fpsa 2
0.10442
Jurs Fpsa 3
0.0165
Jurs Pnsa 1
241.17
Jurs Pnsa 2
-214.924
Jurs Pnsa 3
-27.0847
Jurs Ppsa 1
105.788
Jurs Ppsa 3
5.72514
Jurs Wnsa 1
83.6761
Jurs Wnsa 2
-74.5697
Jurs Wnsa 3
-9.39726
Jurs Wpsa 1
36.7042
Jurs Wpsa 3
1.98638
Num Pi Bonds
0
Tcm Name En
Common Perilla Fruit
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
0.46
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
2.254
Admet Ext Ppb
-1.92996
Drug Likeness
0.508
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
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
2
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
5
Organic Count
12
Rad Of Gyration
2.50802
Shadow Xyfrac
0.63285
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.76825
Strain Energy
6.39
Es Count Ss Ch2
1
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
356.002
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.8776
Shadow Ylength
6.84985
Shadow Zlength
3.40044
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC(=O)C1=COC=C1)C
Molecular Savol
312.35
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.81089
Admet Solubility
-2.696
Canonical Smiles
CC(=CCC(=O)C1=COC=C1)C
Herb Alias Names
59204-74-9Egomacetone1-(furan-3-yl)-4-methylpent-3-en-1-one3-Penten-1-one, 1-(3-furanyl)-4-methyl-3-(4-methyl-3-pentenoyl)furanO37E2Q1R62HSDB 3484UNII-O37E2Q1R623-Penten-1-one
Minimized Energy
15.73
Molecular Weight
164.080
Molecular Volume
138.22
Molecular Weight
164.2
Num Macro Chains
0
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
Molecular Formula
C10H12O2
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
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.563
Admet Ext Hepatotoxic
-2.91045
Admet Unknown Alog P98
0
Molecular Surface Area
194.84
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
1
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
9.4756
Fda Maximum Daily Dose (Fdamdd)
0.086
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.8877
Admet Ext Ppb Applicability#Mdpvalue
0.979301
Molecular Fractional Polar Surface Area
0.155
Admet Ext Hepatotoxic Applicability#Md
10.7275
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000397
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014218
Quantitative Estimate Of Drug Likeness（Qed）
0.508