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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4256
- Core Entity Id
- 7917
- Source Entity Count
- 1
- Preferred Name
- 3-chloroplumbagin
- Name En
- Pubchem Id
- 338719
- Smiles Canonical
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl
- Molecular Formula
- C11H7ClO3
- Molecular Weight
- 222.6270
- Inchikey
- LHPOSZYLQOYNDN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3
- Isomeric Smiles
- CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl
- Cas Id
- Ob Score
- Mol Logp
- 2.2840
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7330
- Polar Surface Area
- 54.3700
- Molecular Volume
- 155.0300
- Alogp
- 2.3300
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Chloroplumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-chloroplumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-chloroplumbagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-chloroplumbagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
21890-57-3
Role
alias
Source
HERB_v2
Preferred
No
Name
21890-57-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Chlorplumbagin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Chlorplumbagin
Role
alias
Source
HERB_v2
Preferred
No
Name
3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
CHLOROPLUMBAGIN
Role
alias
Source
HERB_v2
Preferred
No
Name
CHLOROPLUMBAGIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60320630
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60320630
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC362426
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC362426
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL5174518
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL5174518
Role
alias
Source
itcmdb_public
Preferred
No
Name
白花丹
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI HUA DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Whiteflower Leadword
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
21890-57-33-Chlorplumbagin3-chloro-5-hydroxy-2-methylnaphthalene-1,4-dioneCHLOROPLUMBAGINDTXSID60320630NSC362426SCHEMBL5174518白花丹BAI HUA DANWhiteflower Leadword
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008390
Npass
NPC270483
Tcmid
3569
Pub Chem
338719
Tcmbank
TCMBANKIN011844TCMBANKIN054072
Etcm Ingredient
3-Chloroplumbagin
Itcmdb Generated
ITX-INGREDIENT-308FEBC004CCITX-INGREDIENT-C9A27F7F82EC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.05656
Jx
2.70858
Jy
2.80945
Bic
0.68541
Cic
0.85032
Phi
2.2127
Sic
0.78235
Log D
2.328
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
2.33
Chi 0
11.1628
Chi 1
7.03658
Chi 2
6.58585
In Ch I
InChI=1S/C11H7ClO3/c1-5-9(12)11(15)8-6(10(5)14)3-2-4-7(8)13/h2-4,13H,1H3
Mol Wt
222.627
Pmi X
91.3523
Energy
13.89
Sc 3 C
7
Sc 3 P
34
Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl
Zagreb
80
Chi 3 C
1.25269
Chi 3 P
6.11887
Chi V 0
8.62965
Chi V 1
4.69281
Chi V 2
3.67489
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
1.74394
Mol Log P
2.284000000000001
Sc 3 Ch
0
Alog P Mr
57.025
Chi 3 Ch
0
Dipole X
-1.15123
Dipole Y
-3.23559
Dipole Z
0.00057
Iac Mean
1.62033
In Ch Ikey
LHPOSZYLQOYNDN-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
白花丹
Admet Bbb
-0.311
Chi V 3 C
0.56801
Chi V 3 P
2.83845
Es Sum D O
23.41
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
2
Hbd Count
1
Iac Total
35.6474
Jurs Rasa
0.67636
Jurs Rncg
0.30249
Jurs Rncs
12.0569
Jurs Rpcg
0.29778
Jurs Rpcs
2.22963
Jurs Rpsa
0.32363
Jurs Sasa
354.87
Jurs Tasa
240.022
Jurs Tpsa
114.848
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.5724
Shadow Xz
28.3663
Shadow Yz
23.0254
Shadow Nu
2.85717
Tcm Name2
BAI HUA DAN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/1366.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.43428
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
9.494
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.0809
Kappa 2 Am
3.29241
Kappa 3 Am
1.31839
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
4.377
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.004
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.708
Es Sum S Ch3
1.495
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.505
Jurs Dpsa 3
49.5448
Jurs Fnsa 1
0.87408
Jurs Fnsa 2
-1.04062
Jurs Fnsa 3
-0.12585
Jurs Fpsa 1
0.12591
Jurs Fpsa 2
0.08779
Jurs Fpsa 3
0.01376
Jurs Pnsa 1
310.187
Jurs Pnsa 2
-369.283
Jurs Pnsa 3
-44.6591
Jurs Ppsa 1
44.6823
Jurs Ppsa 3
4.8857
Jurs Wnsa 1
110.076
Jurs Wnsa 2
-131.048
Jurs Wnsa 3
-15.8482
Jurs Wpsa 1
15.8564
Jurs Wpsa 3
1.73378
Num Pi Bonds
0
Tcm Name En
Whiteflower Leadword
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
2.33
Admet Ext Ppb
-0.425799
Drug Likeness
0.733
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
3
Num Fragments
1
Num Hydrogens
7
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.28256
Shadow Xyfrac
0.69493
Shadow Xzfrac
0.81045
Shadow Yzfrac
0.76744
Strain Energy
16.15
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
222.008
Molecular Sasa
362.855
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0001
Shadow Ylength
8.57223
Shadow Zlength
3.5
Admet Bbb Level
2
Isomeric Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl
Molecular Savol
333.302
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.12925
Admet Solubility
-3.172
Canonical Smiles
CC1=C(C(=O)C2=C(C1=O)C=CC=C2O)Cl
Herb Alias Names
21890-57-33-chloro-5-hydroxy-2-methylnaphthalene-1,4-dione3-ChlorplumbaginNSC362426CHLOROPLUMBAGINSCHEMBL5174518DTXSID60320630NSC-362426
Minimized Energy
-2.26
Molecular Weight
222.010
Molecular Volume
155.03
Molecular Weight
222.62 g/mol
Num Macro Chains
0
Molecular Formula
C11H7ClO3
Molecular Formula
C11H7ClO3
Molecular Formula
C11H7ClO3
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
105.831
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.777
Admet Ext Hepatotoxic
-0.629053
Admet Unknown Alog P98
0
Molecular Surface Area
206.26
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
3
Molecular Polar Surface Area
54.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.291
Admet Ext Ppb Applicability#Md
11.8394
Fda Maximum Daily Dose (Fdamdd)
0.780
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
21.4178
Admet Ext Ppb Applicability#Mdpvalue
0.1333
Molecular Fractional Polar Surface Area
0.263
Admet Ext Hepatotoxic Applicability#Md
10.7137
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014796
Quantitative Estimate Of Drug Likeness（Qed）
0.733