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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22565
- Core Entity Id
- 28266
- Source Entity Count
- 1
- Preferred Name
- Isoegomaketone
- Name En
- Pubchem Id
- 5318556
- Smiles Canonical
- CC(C)C=CC(=O)C1=COC=C1
- Molecular Formula
- C10H12O2
- Molecular Weight
- 164.2040
- Inchikey
- XEYCZVQIOJGCNL-ONEGZZNKSA-N
- Inchi
- InChI=1S/C10H12O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h3-8H,1-2H3/b4-3+
- Isomeric Smiles
- CC(C)/C=C/C(=O)C1=COC=C1
- Cas Id
- 34348-59-9
- Ob Score
- Mol Logp
- 2.6745
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5080
- Polar Surface Area
- 30.2100
- Molecular Volume
- 140.9700
- Alogp
- 2.4810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isoegomaketone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isoegomaketone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isoegomaketone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoegomaketone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isoegomaketone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(furan-3-yl)-4-methylpent-2-en-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-1-one, 1-(3-furanyl)-4-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-one, 1-(3-furanyl)-4-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
34348-59-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
34348-59-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3357563
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3357563
Role
alias
Source
itcmdb_public
Preferred
No
Name
N8LS3K868H
Role
alias
Source
HERB_v2
Preferred
No
Name
N8LS3K868H
Role
alias
Source
itcmdb_public
Preferred
No
Name
紫苏叶; 尖紫苏叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI SU YE; JIAN ZI SU YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common PeriIIa Leaf; Acute Common PeriIIa Leaf
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one(E)-1-(furan-3-yl)-4-methylpent-2-en-1-one1-(furan-3-yl)-4-methylpent-2-en-1-one2-Penten-1-one, 1-(3-furanyl)-4-methyl-2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)-34348-59-9CHEMBL3357563N8LS3K868H紫苏叶; 尖紫苏叶ZI SU YE; JIAN ZI SU YECommon PeriIIa Leaf; Acute Common PeriIIa Leaf
Cross References
Trusted external identifiers retained for this final record.
Cas
34348-59-9
Herb
HBIN030700
Npass
NPC140688
Tcmid
11403
Sym Map
SMIT24671
Tcm Id
3441
Pub Chem
5318556
Tcmbank
TCMBANKIN014283TCMBANKIN056222
Etcm Ingredient
Isoegomaketone
Itcmdb Generated
ITX-INGREDIENT-410BA6C3DB5EITX-INGREDIENT-9FD989D1045EITX-INGREDIENT-520AAE4E3598
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08496
Jx
2.54061
Jy
2.64282
Bic
0.76277
Cic
0.5
Phi
2.85788
Sic
0.86052
Log D
2.481
Sc 0
12
Sc 1
12
Sc 2
15
Type
Other ingredients
Alog P
2.481
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/h3-8H,1-2H3/b4-3+
Mol Wt
164.204
Pmi X
28.2583
Cas Id
34348-59-9
Energy
22.96
Sc 3 C
3
Sc 3 P
16
Smiles
CC(C)C=CC(=O)C1=COC=C1
Zagreb
54
Chi 3 C
0.81061
Chi 3 P
3.40392
Chi V 0
7.28059
Chi V 1
3.94625
Chi V 2
2.9794
Kappa 1
10.0833
Kappa 2
4.88888
Kappa 3
3.51562
Mol Log P
2.674500000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
48.52
Chi 3 Ch
0
Dipole X
-0.09218
Dipole Y
1.46708
Dipole Z
0.14059
Iac Mean
1.32501
In Ch Ikey
XEYCZVQIOJGCNL-ONEGZZNKSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫苏叶; 尖紫苏叶
Admet Bbb
0.14
Chi V 3 C
0.47559
Chi V 3 P
1.43819
Es Sum D O
11.263
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
0.80957
Jurs Rncg
0.36828
Jurs Rncs
9.94394
Jurs Rpcg
0.55613
Jurs Rpcs
4.43257
Jurs Rpsa
0.19042
Jurs Sasa
345.475
Jurs Tasa
279.687
Jurs Tpsa
65.7877
Num Atoms
12
Num Bonds
12
Num Rings
1
Shadow Xy
51.1454
Shadow Xz
34.8449
Shadow Yz
20.1571
Shadow Nu
2.86903
Tcm Name2
ZI SU YE; JIAN ZI SU YE
V Adj Equ
93.6032
V Adj Mag
110.039
Mol2 Path
/TCM_database/2003_3d_all/4407.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
1.47668
Es Sum Aa N
0
Es Sum Aa O
4.787
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
4.607
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.603
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.449
Es Sum Dss C
-0.003
Es Sum S Ch3
4.053
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-163.847
Jurs Dpsa 3
35.3895
Jurs Fnsa 1
0.73713
Jurs Fnsa 2
-0.6506
Jurs Fnsa 3
-0.08606
Jurs Fpsa 1
0.26286
Jurs Fpsa 2
0.08845
Jurs Fpsa 3
0.01637
Jurs Pnsa 1
254.661
Jurs Pnsa 2
-224.764
Jurs Pnsa 3
-29.7312
Jurs Ppsa 1
90.8139
Jurs Ppsa 3
5.65828
Jurs Wnsa 1
87.9791
Jurs Wnsa 2
-77.6503
Jurs Wnsa 3
-10.2714
Jurs Wpsa 1
31.3739
Jurs Wpsa 3
1.95479
Num Pi Bonds
0
Tcm Name En
Common PeriIIa Leaf; Acute Common PeriIIa Leaf
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
0.403
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
2.481
Admet Ext Ppb
-2.44626
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
2
Es Count Dss C
1
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
2.47888
Shadow Xyfrac
0.6317
Shadow Xzfrac
0.75041
Shadow Yzfrac
0.71428
Strain Energy
6.59
Es Count Ss Ch2
0
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
164.084
Molecular Sasa
353.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.5422
Shadow Ylength
7.01461
Shadow Zlength
4.02302
Admet Bbb Level
1
Isomeric Smiles
CC(C)/C=C/C(=O)C1=COC=C1
Molecular Savol
311.366
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.03417
Admet Solubility
-2.894
Canonical Smiles
CC(C)C=CC(=O)C1=COC=C1
Herb Alias Names
34348-59-9(E)-1-(furan-3-yl)-4-methylpent-2-en-1-one2-Penten-1-one, 1-(3-furanyl)-4-methyl-2-Penten-1-one, 1-(3-furanyl)-4-methyl-, (2E)-(2E)-1-(furan-3-yl)-4-methylpent-2-en-1-one(2E)-1-(3-Furanyl)-4-methyl-2-penten-1-one1-(furan-3-yl)-4-methylpent-2-en-1-oneN8LS3K868HCHEMBL3357563
Minimized Energy
16.37
Molecular Weight
164.080
Molecular Volume
140.97
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
-2.864
Admet Ext Hepatotoxic
-1.5156
Admet Unknown Alog P98
0
Molecular Surface Area
192.12
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
0.17
Admet Ext Ppb Applicability#Md
10.3986
Fda Maximum Daily Dose (Fdamdd)
0.086
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.7421
Admet Ext Ppb Applicability#Mdpvalue
0.77806
Molecular Fractional Polar Surface Area
0.157
Admet Ext Hepatotoxic Applicability#Md
9.35276
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000558
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.290607
Quantitative Estimate Of Drug Likeness（Qed）
0.508