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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11952
- Core Entity Id
- 16452
- Source Entity Count
- 1
- Preferred Name
- Baeckeol
- Name En
- Pubchem Id
- 5321450
- Smiles Canonical
- CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O
- Molecular Formula
- C13H18O4
- Molecular Weight
- 238.2830
- Inchikey
- FEPANGQIGHBDFZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3
- Isomeric Smiles
- CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5565
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8190
- Polar Surface Area
- 55.7600
- Molecular Volume
- 211.9700
- Alogp
- 2.9100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baeckeol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baeckeol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Baeckeol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
baeckeol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methyl-1-propanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methyl-1-propanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methylpropan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229065
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229065
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11420620
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11420620
Role
alias
Source
itcmdb_public
Preferred
No
Name
岗松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GANG SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Shrubby Baeckea ;Northern Pitch Pine
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methyl-1-propanone1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methylpropan-1-oneCHEBI:229065SCHEMBL11420620岗松GANG SONGShrubby Baeckea ;Northern Pitch Pine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017506
Npass
NPC281660
Tcmid
2097
Pub Chem
5321450
Tcmbank
TCMBANKIN015372TCMBANKIN051175
Etcm Ingredient
Baeckeol
Itcmdb Generated
ITX-INGREDIENT-210CEE6EB052ITX-INGREDIENT-2A4017635928
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.38158
Jx
3.34689
Jy
3.52699
Bic
0.76988
Cic
0.70588
Phi
4.39544
Sic
0.8273
Log D
2.908
Sc 0
17
Sc 1
17
Sc 2
24
Alog P
2.91
Chi 0
13.1628
Chi 1
7.93395
Chi 2
6.97107
In Ch I
InChI=1S/C13H18O4/c1-7(2)12(14)11-10(17-5)6-9(16-4)8(3)13(11)15/h6-7,15H,1-5H3
Mol Wt
238.283
Pmi X
99.3204
Energy
19.51
Sc 3 C
7
Sc 3 P
32
Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O
Zagreb
82
Chi 3 C
1.35512
Chi 3 P
6.0373
Chi V 0
10.8267
Chi V 1
5.4232
Chi V 2
4.14864
Kappa 1
15.0588
Kappa 2
6.25
Kappa 3
3.0625
Mol Log P
2.556520000000001
Sc 3 Ch
0
Alog P Mr
65.323
Chi 3 Ch
0
Dipole X
-1.76496
Dipole Y
1.49897
Dipole Z
-0.28885
Iac Mean
1.38172
In Ch Ikey
FEPANGQIGHBDFZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
岗松
Admet Bbb
-0.14
Chi V 3 C
0.70885
Chi V 3 P
2.68079
Es Sum D O
12.016
Es Sum T N
0
E Adj Equ
187.469
E Adj Mag
268.078
Hba Count
3
Hbd Count
1
Iac Total
48.3605
Jurs Rasa
0.80962
Jurs Rncg
0.24039
Jurs Rncs
7.62411
Jurs Rpcg
0.27282
Jurs Rpcs
1.64738
Jurs Rpsa
0.19037
Jurs Sasa
411.979
Jurs Tasa
333.548
Jurs Tpsa
78.431
Num Atoms
17
Num Bonds
17
Num Rings
1
Shadow Xy
69.1337
Shadow Xz
38.9788
Shadow Yz
30.1404
Shadow Nu
2.46893
Tcm Name2
GANG SONG
V Adj Equ
151.02
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/775.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.33353
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
10.059
Es Sum Ss O
10.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8334
Kappa 2 Am
5.40159
Kappa 3 Am
2.54394
Num Hdonors
1
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
1.615
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.529
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.148
Es Sum S Ch3
8.22
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-76.7403
Jurs Dpsa 3
42.4915
Jurs Fnsa 1
0.59313
Jurs Fnsa 2
-0.88747
Jurs Fnsa 3
-0.08235
Jurs Fpsa 1
0.40686
Jurs Fpsa 2
0.25378
Jurs Fpsa 3
0.02079
Jurs Pnsa 1
244.359
Jurs Pnsa 2
-365.617
Jurs Pnsa 3
-33.9243
Jurs Ppsa 1
167.619
Jurs Ppsa 3
8.5672
Jurs Wnsa 1
100.671
Jurs Wnsa 2
-150.626
Jurs Wnsa 3
-13.9761
Jurs Wpsa 1
69.0555
Jurs Wpsa 3
3.5295
Num Pi Bonds
0
Tcm Name En
Shrubby Baeckea ;Northern Pitch Pine
Admet Psa 2 D
55.976
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.207
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
2.91
Admet Ext Ppb
-1.18138
Drug Likeness
0.819
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
5
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
6
Organic Count
17
Rad Of Gyration
2.07257
Shadow Xyfrac
0.62225
Shadow Xzfrac
0.66754
Shadow Yzfrac
0.66978
Strain Energy
19.73
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
238.121
Molecular Sasa
433.89
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.0069
Shadow Ylength
9.2532
Shadow Zlength
4.86318
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O
Molecular Savol
377.543
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.30805
Admet Solubility
-3.236
Canonical Smiles
CC1=C(C(=C(C=C1OC)OC)C(=O)C(C)C)O
Herb Alias Names
SCHEMBL11420620CHEBI:2290651-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methylpropan-1-one1-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methyl-1-propanone
Minimized Energy
-0.22
Molecular Weight
238.120
Molecular Volume
211.97
Molecular Weight
238.28 g/mol
Num Macro Chains
0
Molecular Formula
C13H18O4
Molecular Formula
C13H18O4
Molecular Formula
C13H18O4
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.674
Admet Ext Hepatotoxic
0.706943
Admet Unknown Alog P98
0
Molecular Surface Area
277.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
55.76
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.209
Admet Ext Ppb Applicability#Md
10.3843
Fda Maximum Daily Dose (Fdamdd)
0.059
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.6223
Admet Ext Ppb Applicability#Mdpvalue
0.783759
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
9.47687
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.240296
Quantitative Estimate Of Drug Likeness（Qed）
0.819