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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18829
- Core Entity Id
- 24108
- Source Entity Count
- 1
- Preferred Name
- Eugenone
- Name En
- Pubchem Id
- 5317271
- Smiles Canonical
- COc1cc(OC)c(C(=O)CC(C)=O)c(OC)c1
- Molecular Formula
- C13H16O5
- Molecular Weight
- 252.2660
- Inchikey
- ZYRBXTNFHYZHSK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
- Isomeric Smiles
- CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC
- Cas Id
- Ob Score
- 18.6969
- Mol Logp
- 1.8742
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5710
- Polar Surface Area
- 61.8300
- Molecular Volume
- 207.1700
- Alogp
- 1.4310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eugenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eugenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eugenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Eugenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eugenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
丁香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DING XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CIove; Clove Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3-Butanedione, 1-(2,4,6-trimethoxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3-Butanedione, 1-(2,4,6-trimethoxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2,4,6-trimethoxyphenyl)butane-1,3-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2,4,6-Trimethoxybenzoylacetone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,4,6-Trimethoxybenzoylacetone
Role
alias
Source
HERB_v2
Preferred
No
Name
480-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
480-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
J167.369F
Role
alias
Source
itcmdb_public
Preferred
No
Name
J167.369F
Role
alias
Source
HERB_v2
Preferred
No
Name
Q49DQ8CSTB
Role
alias
Source
HERB_v2
Preferred
No
Name
Q49DQ8CSTB
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q49DQ8CSTB
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-Q49DQ8CSTB
Role
alias
Source
HERB_v2
Preferred
No
Name
eugenon
Role
alias
Source
HERB_v2
Preferred
No
Name
eugenon
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-hydroxy-2-(2,4,5-trimethoxyphenyl)-2e-butenal
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSVC9
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027749230
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
丁香DING XIANGCIove; Clove Tree1,3-Butanedione, 1-(2,4,6-trimethoxyphenyl)-1-(2,4,6-Trimethoxyphenyl)-1,3-butanedione1-(2,4,6-trimethoxyphenyl)butane-1,3-dione2,4,6-Trimethoxybenzoylacetone480-27-3J167.369FQ49DQ8CSTBUNII-Q49DQ8CSTBeugenon4-hydroxy-2-(2,4,5-trimethoxyphenyl)-2e-butenalAC1NSVC9AKOS027749230
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026072HBIN010432
Npass
NPC66704
Tcmid
108007523
Tcmsp
MOL005515
Sym Map
SMIT01410SMIT07262
Tcm Id
445115755
Pub Chem
5317271
Tcmbank
TCMBANKIN055947TCMBANKIN058949
Etcm Ingredient
Eugenone
Itcmdb Generated
ITX-INGREDIENT-02A36A43EE40ITX-INGREDIENT-4F98D377B6A6
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30827
Jx
3.14259
Jy
3.3549
Bic
0.73134
Cic
0.86165
Phi
5.15058
Sic
0.79336
Log D
1.481
Sc 0
18
Sc 1
18
Sc 2
24
Alog P
1.431
Chi 0
13.7067
Chi 1
8.5276
Chi 2
7.26651
In Ch I
InChI=1S/C13H16O5/c1-8(14)5-10(15)13-11(17-3)6-9(16-2)7-12(13)18-4/h6-7H,5H2,1-4H3
Mol Wt
252.266
Pmi X
107.514
Energy
19.37
Sc 3 C
6
Sc 3 P
30
Smiles
c1([H])c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c(C(=O)C([H])([H])C(=O)C([H])([H])[H])c1OC([H])([H])[H]
Zagreb
84
Chi 3 C
1.29251
Chi 3 P
5.48718
Chi V 0
10.903
Chi V 1
5.35717
Chi V 2
3.70888
Kappa 1
16.0556
Kappa 2
7.55555
Kappa 3
4.26666
Mol Log P
1.8742
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
65.745
Chi 3 Ch
0
Dipole X
1.58871
Dipole Y
1.75821
Dipole Z
0.00018
Iac Mean
1.44877
In Ch Ikey
ZYRBXTNFHYZHSK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.696917
Suppress
1
Tcm Name
丁香
Admet Bbb
-0.683
Chi V 3 C
0.46489
Chi V 3 P
2.40337
Es Sum D O
23.015
Es Sum T N
0
E Adj Equ
196.08
E Adj Mag
268.078
Hba Count
5
Hbd Count
0
Iac Total
49.2584
Jurs Rasa
0.77327
Jurs Rncg
0.21225
Jurs Rncs
4.8668
Jurs Rpcg
0.20633
Jurs Rpcs
1.59472
Jurs Rpsa
0.22672
Jurs Sasa
436.657
Jurs Tasa
337.654
Jurs Tpsa
99.003
Num Atoms
18
Num Bonds
18
Num Rings
1
Shadow Xy
74.5744
Shadow Xz
37.9107
Shadow Yz
28.6756
Shadow Nu
3.96474
Tcm Name2
DING XIANG
V Adj Equ
163.056
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/2973.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.36966
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
0
Es Sum Ss O
15.358
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5008
Kappa 2 Am
6.39346
Kappa 3 Am
3.46477
Num Hdonors
0
Num Chains
6
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
3.158
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.439
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.543
Es Sum S Ch3
5.753
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
49.294
Jurs Dpsa 3
45.5233
Jurs Fnsa 1
0.44355
Jurs Fnsa 2
-0.72964
Jurs Fnsa 3
-0.07322
Jurs Fpsa 1
0.55644
Jurs Fpsa 2
0.47194
Jurs Fpsa 3
0.03104
Jurs Pnsa 1
193.681
Jurs Pnsa 2
-318.6
Jurs Pnsa 3
-31.9677
Jurs Ppsa 1
242.975
Jurs Ppsa 3
13.5556
Jurs Wnsa 1
84.5722
Jurs Wnsa 2
-139.119
Jurs Wnsa 3
-13.9589
Jurs Wpsa 1
106.097
Jurs Wpsa 3
5.91915
Num Pi Bonds
0
Tcm Name En
CIove; Clove Tree
Admet Psa 2 D
61.391
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
0
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.182
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
5
Num H Donors
0
Admet Alog P98
1.431
Admet Ext Ppb
-1.30983
Drug Likeness
0.571
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
4
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
6
Organic Count
18
Rad Of Gyration
2.4236
Shadow Xyfrac
0.53079
Shadow Xzfrac
0.82679
Shadow Yzfrac
0.80922
Strain Energy
19.37
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
252.1
Molecular Sasa
451.232
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.4831
Shadow Ylength
10.4201
Shadow Zlength
3.40074
Admet Bbb Level
3
Isomeric Smiles
CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC
Molecular Savol
395.266
Molecule Weight
252.29
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.18382
Admet Solubility
-2.184
Canonical Smiles
CC(=O)CC(=O)C1=C(C=C(C=C1OC)OC)OC
Herb Alias Names
eugenon480-27-31-(2,4,6-trimethoxyphenyl)butane-1,3-dioneQ49DQ8CSTB1-(2,4,6-Trimethoxyphenyl)-1,3-butanedioneUNII-Q49DQ8CSTBJ167.369F2,4,6-Trimethoxybenzoylacetone1,3-Butanedione, 1-(2,4,6-trimethoxyphenyl)-
Minimized Energy
0
Molecular Weight
252.100
Molecular Volume
207.17
Molecular Weight
252.263
Molecule Formula
C13H16O5
Num Macro Chains
0
Molecular Formula
C13H16O5
Molecular Formula
C13H16O5
Molecular Formula
C13H16O5
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
18
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1410.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
88.4219
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.532
Admet Ext Hepatotoxic
-2.84898
Admet Unknown Alog P98
0
Molecular Surface Area
286.49
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
5
Molecular Polar Surface Area
61.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.195
Admet Ext Ppb Applicability#Md
8.75272
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
15.2786
Admet Ext Ppb Applicability#Mdpvalue
0.998972
Molecular Fractional Polar Surface Area
0.215
Admet Ext Hepatotoxic Applicability#Md
11.8951
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000247
Quantitative Estimate Of Drug Likeness（Qed）
0.571