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Herb: 5Ingredient: 1Target: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17620
- Core Entity Id
- 22755
- Source Entity Count
- 1
- Preferred Name
- Droserone
- Name En
- Pubchem Id
- 442739
- Smiles Canonical
- CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
- Molecular Formula
- C11H8O4
- Molecular Weight
- 204.1810
- Inchikey
- KILMMLMKSQWMTN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3
- Isomeric Smiles
- CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.4466
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6270
- Polar Surface Area
- 74.5900
- Molecular Volume
- 148.5100
- Alogp
- 1.4240
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Droserone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Droserone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Droserone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Droserone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
droserone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,8-dihydroxy-3-methylnaphthalene-1,2-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4,8-dihydroxy-3-methylnaphthalene-1,2-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-40-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-40-0
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9DBN
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9DBN
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4718
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:4718
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1915212
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1915212
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK1D7682
Role
alias
Source
HERB_v2
Preferred
No
Name
CTK1D7682
Role
alias
Source
itcmdb_public
Preferred
No
Name
Droseron
Role
alias
Source
HERB_v2
Preferred
No
Name
Droseron
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN5858407
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN5858407
Role
alias
Source
itcmdb_public
Preferred
No
Name
盾状茅膏菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUN ZHUANG MAO GAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Peltate Sundew*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,8-dihydroxy-3-methylnaphthalene-1,2-dione478-40-0AC1L9DBNCHEBI:4718CHEMBL1915212CTK1D7682DroseronSureCN5858407盾状茅膏菜DUN ZHUANG MAO GAO CAIPeltate Sundew*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024502
Npass
NPC282043
Tcmid
6604
Sym Map
SMIT23689
Tcm Id
19974224694726
Pub Chem
442739
Tcmbank
TCMBANKIN035388TCMBANKIN052765
Etcm Ingredient
Droserone
Itcmdb Generated
ITX-INGREDIENT-9F68F7A10241ITX-INGREDIENT-D0B2CC9AA4CBITX-INGREDIENT-46C5BFCB6849
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
2.7127
Jy
2.81645
Bic
0.68541
Cic
0.85032
Phi
2.02792
Sic
0.78235
Log D
0.721
Sc 0
15
Sc 1
16
Sc 2
24
Type
Other ingredients
Alog P
1.424
Chi 0
11.1628
Chi 1
7.03658
Chi 2
6.58585
In Ch I
InChI=1S/C11H8O4/c1-5-9(13)6-3-2-4-7(12)8(6)11(15)10(5)14/h2-4,12-13H,1H3
Mol Wt
204.181
Pmi X
83.0654
Energy
14.39
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
Zagreb
80
Chi 3 C
1.25269
Chi 3 P
6.11887
Chi V 0
7.94297
Chi V 1
4.34947
Chi V 2
3.33155
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
1.74394
Mol Log P
1.4466
Sc 3 Ch
0
Version
v2
Alog P Mr
53.915
Chi 3 Ch
0
Dipole X
1.05981
Dipole Y
-2.70791
Dipole Z
0.00017
Iac Mean
1.47774
In Ch Ikey
KILMMLMKSQWMTN-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
盾状茅膏菜
Admet Bbb
-0.92
Chi V 3 C
0.48218
Chi V 3 P
2.42502
Es Sum D O
23.216
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
2
Hbd Count
2
Iac Total
33.9882
Jurs Rasa
0.53778
Jurs Rncg
0.24575
Jurs Rncs
9.79549
Jurs Rpcg
0.29049
Jurs Rpcs
2.17506
Jurs Rpsa
0.46221
Jurs Sasa
345.368
Jurs Tasa
185.734
Jurs Tpsa
159.635
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
57.1264
Shadow Xz
27.7426
Shadow Yz
21.6907
Shadow Nu
2.93445
Tcm Name2
DUN ZHUANG MAO GAO CAI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/2625.mol2
Reference
6, 621, 658
Chi V 3 Ch
0
Dipole Mag
2.90791
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
18.827
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.7628
Kappa 2 Am
3.11579
Kappa 3 Am
1.22948
Num Hdonors
2
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
4.234
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.273
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.718
Es Sum S Ch3
1.377
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-253.106
Jurs Dpsa 3
61.1587
Jurs Fnsa 1
0.86642
Jurs Fnsa 2
-1.26963
Jurs Fnsa 3
-0.16142
Jurs Fpsa 1
0.13357
Jurs Fpsa 2
0.10065
Jurs Fpsa 3
0.01566
Jurs Pnsa 1
299.237
Jurs Pnsa 2
-438.489
Jurs Pnsa 3
-55.7475
Jurs Ppsa 1
46.1315
Jurs Ppsa 3
5.41121
Jurs Wnsa 1
103.347
Jurs Wnsa 2
-151.44
Jurs Wnsa 3
-19.2535
Jurs Wpsa 1
15.9324
Jurs Wpsa 3
1.86886
Num Pi Bonds
0
Tcm Name En
Peltate Sundew*
Admet Psa 2 D
76.232
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
2
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
4
Num H Donors
2
Admet Alog P98
1.424
Admet Ext Ppb
-5.2033
Drug Likeness
0.627
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.22549
Shadow Xyfrac
0.70048
Shadow Xzfrac
0.81777
Shadow Yzfrac
0.78048
Strain Energy
16.62
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
204.042
Molecular Sasa
351.085
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.97745
Shadow Ylength
8.17365
Shadow Zlength
3.4001
Admet Bbb Level
3
Isomeric Smiles
CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
Molecular Savol
313.59
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.25615
Admet Solubility
-1.976
Canonical Smiles
CC1=C(C2=C(C(=CC=C2)O)C(=O)C1=O)O
Herb Alias Names
478-40-04,8-dihydroxy-3-methylnaphthalene-1,2-dioneDroseronCHEBI:4718CHEMBL1915212AC1L9DBNCTK1D76824,8-dihydroxy-3-methyl-naphthalene-1,2-dioneSureCN5858407
Minimized Energy
-2.23
Molecular Weight
204.040
Molecular Volume
148.51
Molecular Weight
204.18 g/mol
Num Macro Chains
0
Molecular Formula
C11H8O4
Molecular Formula
C11H8O4
Molecular Formula
C11H8O4
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.818
Admet Ext Hepatotoxic
-2.54824
Admet Unknown Alog P98
0
Molecular Surface Area
196.85
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.402
Admet Ext Ppb Applicability#Md
10.1121
Fda Maximum Daily Dose (Fdamdd)
0.018
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7582
Admet Ext Ppb Applicability#Mdpvalue
0.875897
Molecular Fractional Polar Surface Area
0.378
Admet Ext Hepatotoxic Applicability#Md
8.6105
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.034325
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.65309
Quantitative Estimate Of Drug Likeness（Qed）
0.505