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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4610
- Core Entity Id
- 8314
- Source Entity Count
- 1
- Preferred Name
- 3-methoxy-7-methyljuglone
- Name En
- Pubchem Id
- 5276616
- Smiles Canonical
- CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC
- Molecular Formula
- C12H10O4
- Molecular Weight
- 218.2080
- Inchikey
- KDBWUCIHUALFON-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC
- Cas Id
- 1589-92-0
- Ob Score
- Mol Logp
- 1.6099
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7770
- Polar Surface Area
- 63.5900
- Molecular Volume
- 167.3800
- Alogp
- 1.6890
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxy-7-methyljuglone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-methoxy-7-methyljuglone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxy-7-methyljuglone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3-methoxy-7-methyljuglone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1589-92-0
Role
alias
Source
HERB_v2
Preferred
No
Name
1589-92-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-2-methoxy-6-methyl-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-2-methoxy-6-methyl-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174105
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:174105
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL449429
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL449429
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID101235394
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID101235394
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL10402096
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL10402096
Role
alias
Source
itcmdb_public
Preferred
No
Name
柿根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Persimmon Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1589-92-08-Hydroxy-2-methoxy-6-methyl-1,4-naphthalenedione8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone8-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dioneCHEBI:174105CHEMBL449429DTXSID101235394SCHEMBL10402096柿根SHI GENPersimmon Root
Cross References
Trusted external identifiers retained for this final record.
Cas
1589-92-0
Herb
HBIN008815
Npass
NPC198305
Tcmid
14019
Tcm Id
8059
Pub Chem
5276616
Tcmbank
TCMBANKIN013485TCMBANKIN056529
Etcm Ingredient
3-Methoxy-7-methyljuglone
Itcmdb Generated
ITX-INGREDIENT-D9F982A7723EITX-INGREDIENT-24404029ECAC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.62095
Jy
2.73482
Bic
0.80135
Cic
0.375
Phi
2.45506
Sic
0.90625
Log D
1.689
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
1.689
Chi 0
11.8699
Chi 1
7.54091
Chi 2
7.03549
In Ch I
InChI=1S/C12H10O4/c1-6-3-7-8(13)5-10(16-2)12(15)11(7)9(14)4-6/h3-5,14H,1-2H3
Mol Wt
218.208
Pmi X
84.2682
Cas Id
1589-92-0
Energy
13.61
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC
Zagreb
84
Chi 3 C
1.36639
Chi 3 P
5.88064
Chi V 0
8.904
Chi V 1
4.72627
Chi V 2
3.61269
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.20415
Mol Log P
1.60992
Sc 3 Ch
0
Alog P Mr
59.443
Chi 3 Ch
0
Dipole X
-2.78084
Dipole Y
-2.09269
Dipole Z
0.00024
Iac Mean
1.46048
In Ch Ikey
KDBWUCIHUALFON-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
柿根
Admet Bbb
-0.65
Chi V 3 C
0.53476
Chi V 3 P
2.46029
Es Sum D O
23.505
Es Sum T N
0
E Adj Equ
192.054
E Adj Mag
282.193
Hba Count
3
Hbd Count
1
Iac Total
37.9726
Jurs Rasa
0.61751
Jurs Rncg
0.24947
Jurs Rncs
9.6764
Jurs Rpcg
0.27966
Jurs Rpcs
2.0264
Jurs Rpsa
0.38248
Jurs Sasa
370.788
Jurs Tasa
228.967
Jurs Tpsa
141.821
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.2726
Shadow Xz
34.3657
Shadow Yz
23.5647
Shadow Nu
3.58672
Tcm Name2
SHI GEN
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/2003_3d_all/5442.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.48028
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
9.682
Es Sum Ss O
4.795
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7284
Kappa 2 Am
3.66141
Kappa 3 Am
1.61392
Num Hdonors
1
Num Chains
5
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
3.028
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.792
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.142
Es Sum Dss C
-0.837
Es Sum S Ch3
3.056
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-130.228
Jurs Dpsa 3
55.1368
Jurs Fnsa 1
0.6756
Jurs Fnsa 2
-0.97523
Jurs Fnsa 3
-0.12709
Jurs Fpsa 1
0.32439
Jurs Fpsa 2
0.2539
Jurs Fpsa 3
0.02161
Jurs Pnsa 1
250.508
Jurs Pnsa 2
-361.602
Jurs Pnsa 3
-47.1206
Jurs Ppsa 1
120.28
Jurs Ppsa 3
8.0162
Jurs Wnsa 1
92.8855
Jurs Wnsa 2
-134.078
Jurs Wnsa 3
-17.4718
Jurs Wpsa 1
44.5984
Jurs Wpsa 3
2.97231
Num Pi Bonds
0
Tcm Name En
Persimmon Root
Admet Psa 2 D
64.347
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
1
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
4
Num H Donors
1
Admet Alog P98
1.689
Admet Ext Ppb
-3.4818
Drug Likeness
0.777
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
1
Es Count Dss C
3
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
4
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.30878
Shadow Xyfrac
0.5785
Shadow Xzfrac
0.82877
Shadow Yzfrac
0.78518
Strain Energy
15.97
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
218.058
Molecular Sasa
379.887
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1953
Shadow Ylength
8.82666
Shadow Zlength
3.40011
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC
Molecular Savol
338.154
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.23669
Admet Solubility
-2.562
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C(=CC2=O)OC
Herb Alias Names
8-Hydroxy-2-methoxy-6-methyl-1,4-naphthoquinone1589-92-08-hydroxy-2-methoxy-6-methylnaphthalene-1,4-dioneCHEMBL449429SCHEMBL10402096CHEBI:174105DTXSID1012353948-Hydroxy-2-methoxy-6-methyl-1,4-naphthalenedione8-hydroxy-2-methoxy-6-methyl-naphthalene-1,4-dione
Minimized Energy
-2.36
Molecular Weight
218.060
Molecular Volume
167.38
Molecular Weight
218.21
Num Macro Chains
0
Molecular Formula
C12H10O4
Molecular Formula
C12H10O4
Molecular Formula
C12H10O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
16
Num Explicit Bonds
17
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.258
Admet Ext Hepatotoxic
-2.77418
Admet Unknown Alog P98
0
Molecular Surface Area
220.99
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
4
Molecular Polar Surface Area
63.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
10.4423
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5769
Admet Ext Ppb Applicability#Mdpvalue
0.760157
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
11.3513
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000006
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001911
Quantitative Estimate Of Drug Likeness（Qed）
0.777