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Herb: 2Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8505
- Core Entity Id
- 12624
- Source Entity Count
- 1
- Preferred Name
- 7-methyl juglone
- Name En
- Pubchem Id
- 26905
- Smiles Canonical
- CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.1820
- Inchikey
- OZUSCVSONBBWOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3
- Isomeric Smiles
- CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 1.6358
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6730
- Polar Surface Area
- 54.3700
- Molecular Volume
- 139.9400
- Alogp
- 2.0020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7-Methyl juglone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7-methyl juglone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-methyl juglone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7-methyl juglone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4-Naphthalenedione, 5-hydroxy-7-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthalenedione, 5-hydroxy-7-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
14787-38-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
14787-38-3
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methyl-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methyl-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-7-methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-7-methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-7-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyljuglon
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyljuglon
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methyljuglone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methyljuglone
Role
alias
Source
HERB_v2
Preferred
No
Name
JUGLONE, 7-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
JUGLONE, 7-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC208733
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC208733
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ramentaceone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ramentaceone
Role
alias
Source
itcmdb_public
Preferred
No
Name
君迁子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JUN QIAN ZI;Drosera sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
DatepIum Persimmon
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 5-hydroxy-7-methyl-14787-38-35-Hydroxy-7-methyl-1,4-naphthalenedione5-Hydroxy-7-methyl-1,4-naphthoquinone5-hydroxy-7-methylnaphthalene-1,4-dione7-Methyljuglon7-MethyljugloneJUGLONE, 7-METHYL-NSC208733Ramentaceone君迁子JUN QIAN ZI;Drosera sp.DatepIum Persimmon
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013361
Npass
NPC307174
Tcmid
14533
Pub Chem
26905
Tcmbank
TCMBANKIN029033TCMBANKIN056608
Etcm Ingredient
7-Methyl juglone
Itcmdb Generated
ITX-INGREDIENT-A21E6564DBFDITX-INGREDIENT-2C02D8033178
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09306
Jx
2.71494
Jy
2.79625
Bic
0.70419
Cic
0.71428
Phi
1.8235
Sic
0.81239
Log D
2.001
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
2.002
Chi 0
10.2925
Chi 1
6.59222
Chi 2
6.32698
In Ch I
InChI=1S/C11H8O3/c1-6-4-7-8(12)2-3-9(13)11(7)10(14)5-6/h2-5,14H,1H3
Mol Wt
188.182
Pmi X
82.3117
Energy
14.15
Sc 3 C
6
Sc 3 P
29
Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Zagreb
74
Chi 3 C
1.24297
Chi 3 P
5.06545
Chi V 0
7.57311
Chi V 1
4.19723
Chi V 2
3.26844
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.88347
Mol Log P
1.63582
Sc 3 Ch
0
Alog P Mr
53.068
Chi 3 Ch
0
Dipole X
-3.17522
Dipole Y
0.33862
Dipole Z
0.00059
Iac Mean
1.42267
In Ch Ikey
OZUSCVSONBBWOR-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
君迁子
Admet Bbb
-0.412
Chi V 3 C
0.48373
Chi V 3 P
2.15981
Es Sum D O
22.749
Es Sum T N
0
E Adj Equ
160.414
E Adj Mag
240.215
Hba Count
2
Hbd Count
1
Iac Total
31.2989
Jurs Rasa
0.6459
Jurs Rncg
0.32111
Jurs Rncs
12.5929
Jurs Rpcg
0.33873
Jurs Rpcs
2.61802
Jurs Rpsa
0.35409
Jurs Sasa
334.67
Jurs Tasa
216.166
Jurs Tpsa
118.504
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
54.1746
Shadow Xz
27.1116
Shadow Yz
23.2769
Shadow Nu
2.89922
Tcm Name2
JUN QIAN ZI;Drosera sp.
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/5731.mol2
Reference
6658
Chi V 3 Ch
0
Dipole Mag
3.19321
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
9.518
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.84056
Kappa 2 Am
2.88771
Kappa 3 Am
1.31175
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
3.085
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.04
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.405
Es Sum Dss C
-0.56
Es Sum S Ch3
1.759
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-267.525
Jurs Dpsa 3
46.2963
Jurs Fnsa 1
0.89968
Jurs Fnsa 2
-1.00894
Jurs Fnsa 3
-0.12625
Jurs Fpsa 1
0.10031
Jurs Fpsa 2
0.05592
Jurs Fpsa 3
0.01208
Jurs Pnsa 1
301.097
Jurs Pnsa 2
-337.661
Jurs Pnsa 3
-42.2512
Jurs Ppsa 1
33.5721
Jurs Ppsa 3
4.04507
Jurs Wnsa 1
100.768
Jurs Wnsa 2
-113.005
Jurs Wnsa 3
-14.1402
Jurs Wpsa 1
11.2356
Jurs Wpsa 3
1.35376
Num Pi Bonds
0
Tcm Name En
DatepIum Persimmon
Admet Psa 2 D
55.417
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
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
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.002
Admet Ext Ppb
-2.41733
Drug Likeness
0.673
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
2
Es Count Dss C
2
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
14
Rad Of Gyration
2.02426
Shadow Xyfrac
0.63045
Shadow Xzfrac
0.80888
Shadow Yzfrac
0.78535
Strain Energy
16.1
Es Count Ss Ch2
0
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
188.047
Molecular Sasa
345.953
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.85766
Shadow Ylength
8.71701
Shadow Zlength
3.4001
Admet Bbb Level
2
Isomeric Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Molecular Savol
310.215
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.53195
Admet Solubility
-2.689
Canonical Smiles
CC1=CC2=C(C(=O)C=CC2=O)C(=C1)O
Herb Alias Names
7-MethyljugloneRamentaceone14787-38-35-hydroxy-7-methylnaphthalene-1,4-dione7-MethyljuglonJUGLONE, 7-METHYL-5-Hydroxy-7-methyl-1,4-naphthoquinone5-Hydroxy-7-methyl-1,4-naphthalenedione1,4-Naphthalenedione, 5-hydroxy-7-methyl-NSC208733
Minimized Energy
-1.95
Molecular Weight
188.050
Molecular Volume
139.94
Molecular Weight
188.18 g/mol
Num Macro Chains
0
Molecular Formula
C11H8O3
Molecular Formula
C11H8O3
Molecular Formula
C11H8O3
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
14
Num Explicit Bonds
15
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.211
Admet Ext Hepatotoxic
-2.34922
Admet Unknown Alog P98
0
Molecular Surface Area
185.63
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
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.305
Admet Ext Ppb Applicability#Md
9.44428
Fda Maximum Daily Dose (Fdamdd)
0.907
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.0276
Admet Ext Ppb Applicability#Mdpvalue
0.981412
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
9.6173
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000285
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.190005
Quantitative Estimate Of Drug Likeness（Qed）
0.673