Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Experiment: 2Herb: 9Ingredient: 1Reference: 10Target: 13Links: 34
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30242
- Core Entity Id
- 36799
- Source Entity Count
- 1
- Preferred Name
- Plumbagin
- Name En
- Pubchem Id
- 10205
- Smiles Canonical
- CC1=CC(=O)C2=C(C1=O)C=CC=C2O
- Molecular Formula
- C11H8O3
- Molecular Weight
- 188.1820
- Inchikey
- VCMMXZQDRFWYSE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
- Isomeric Smiles
- CC1=CC(=O)C2=C(C1=O)C=CC=C2O
- Cas Id
- 481-42-5
- Ob Score
- Mol Logp
- 1.7175
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6740
- Polar Surface Area
- 54.3700
- Molecular Volume
- 139.6000
- Alogp
- 1.9620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Plumbagin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Plumbagin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
plumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4-Naphthalenedione, 5-hydroxy-2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Naphthalenedione, 5-hydroxy-2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methyljuglone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyljuglone
Role
alias
Source
HERB_v2
Preferred
No
Name
481-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-methyl-1,4-naphthalenedione
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-2-methyl-1,4-naphthalenedione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-methyl-1,4-naphthoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-2-methyl-1,4-naphthoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-methyl-1, 4-naphthoquinone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-methylnaphthalene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-methylnaphthalene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
Plumbaein
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plumbaein
Role
alias
Source
HERB_v2
Preferred
No
Name
Plumbagine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plumbagine
Role
alias
Source
HERB_v2
Preferred
No
Name
Plumbagone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Plumbagone
Role
alias
Source
HERB_v2
Preferred
No
Name
plumbagin
Role
alias
Source
TCMBank
Preferred
No
Name
紫雪花;欧洲蓝茉莉;白花丹;鸡娃草;捕蝇草;紫金莲;惠特克茅膏菜;圆叶茅膏菜;角柱花;蓝雪花;水仙菖蒲;茅膏菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI XUE HUA;Diospyros sp.;OU ZHOU LAN MO LI;Diospyros sp;BAI HUA DAN;JI WA CAO;BU YING CAO;Sparaxis sp;ZI JIN LIAN;MAI GAO CAI;YUAN YE MAO GAO CAI;YUAN YE MAO GAO CAI;JIAO ZHU HUA;JIAO ZHU HUA;BAI HU DAN;Sparaxis sp;MAO GAO CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Leadword;European Leadwort*;Whiteflower Leadword;Littleflower Plumbagella;Venus's Flytrap ;Willmott Ceratostigma;Roundleaf Sundew;Roundleaf Sundew ;Blue Ceratostigma, Blue Bluesnow;BIue Ceratostigma;Lunate Peltate Sundew
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4-Naphthalenedione, 5-hydroxy-2-methyl-2-Methyljuglone481-42-55-Hydroxy-2-methyl-1,4-naphthalenedione5-Hydroxy-2-methyl-1,4-naphthoquinone5-hydroxy-2-methyl-1, 4-naphthoquinone5-hydroxy-2-methylnaphthalene-1,4-dionePlumbaeinPlumbaginePlumbagone紫雪花;欧洲蓝茉莉;白花丹;鸡娃草;捕蝇草;紫金莲;惠特克茅膏菜;圆叶茅膏菜;角柱花;蓝雪花;水仙菖蒲;茅膏菜ZI XUE HUA;Diospyros sp.;OU ZHOU LAN MO LI;Diospyros sp;BAI HUA DAN;JI WA CAO;BU YING CAO;Sparaxis sp;ZI JIN LIAN;MAI GAO CAI;YUAN YE MAO GAO CAI;YUAN YE MAO GAO CAI;JIAO ZHU HUA;JIAO ZHU HUA;BAI HU DAN;Sparaxis sp;MAO GAO CAIIndian Leadword;European Leadwort*;Whiteflower Leadword;Littleflower Plumbagella;Venus's Flytrap ;Willmott Ceratostigma;Roundleaf Sundew;Roundleaf Sundew ;Blue Ceratostigma, Blue Bluesnow;BIue Ceratostigma;Lunate Peltate Sundew
Cross References
Trusted external identifiers retained for this final record.
Cas
481-42-5
Hit
C0317
Herb
HBIN040266
Npass
NPC285829
Tcmid
17554
Tcm Id
110901109111092110931109411201150081500915581701018698205902059120592205932059420595205962059720598236942369523696
Pub Chem
10205
Tcmbank
TCMBANKIN000074TCMBANKIN051464
Etcm Ingredient
Plumbagin
Itcmdb Generated
ITX-INGREDIENT-FB8BE8A3499AITX-INGREDIENT-211BE030FF2A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.37878
Jx
2.68888
Jy
2.77124
Bic
0.76924
Cic
0.42857
Phi
1.8235
Sic
0.88743
Log D
1.959
Sc 0
14
Sc 1
15
Sc 2
22
Alog P
1.962
Chi 0
10.2925
Chi 1
6.60906
Chi 2
6.19877
In Ch I
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
Mol Wt
188.182
Pmi X
68.6783
Cas Id
481-42-5
Energy
14.13
Sc 3 C
6
Sc 3 P
30
Smiles
CC1=CC(=O)C2=C(C1=O)C=CC=C2O
Zagreb
74
Chi 3 C
1.14675
Chi 3 P
5.32192
Chi V 0
7.57311
Chi V 1
4.20322
Chi V 2
3.22042
Kappa 1
10.5155
Kappa 2
3.86776
Kappa 3
1.75999
Mol Log P
1.7175
Sc 3 Ch
0
Alog P Mr
52.309
Chi 3 Ch
0
Dipole X
-0.70732
Dipole Y
-2.64184
Dipole Z
0.00032
Iac Mean
1.42267
In Ch Ikey
VCMMXZQDRFWYSE-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
紫雪花;欧洲蓝茉莉;白花丹;鸡娃草;捕蝇草;紫金莲;惠特克茅膏菜;圆叶茅膏菜;角柱花;蓝雪花;水仙菖蒲;茅膏菜
Admet Bbb
-0.425
Chi V 3 C
0.45351
Chi V 3 P
2.23924
Es Sum D O
23.056
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
0.65796
Jurs Rncg
0.32119
Jurs Rncs
12.8023
Jurs Rpcg
0.33692
Jurs Rpcs
2.68539
Jurs Rpsa
0.34203
Jurs Sasa
333.309
Jurs Tasa
219.306
Jurs Tpsa
114.004
Num Atoms
14
Num Bonds
15
Num Rings
2
Shadow Xy
53.9277
Shadow Xz
27.0729
Shadow Yz
21.4818
Shadow Nu
2.89513
Tcm Name2
ZI XUE HUA;Diospyros sp.;OU ZHOU LAN MO LI;Diospyros sp;BAI HUA DAN;JI WA CAO;BU YING CAO;Sparaxis sp;ZI JIN LIAN;MAI GAO CAI;YUAN YE MAO GAO CAI;YUAN YE MAO GAO CAI;JIAO ZHU HUA;JIAO ZHU HUA;BAI HU DAN;Sparaxis sp;MAO GAO CAI
V Adj Equ
121.02
V Adj Mag
147.207
Mol2 Path
/TCM_database/2003_3d_all/6947.mol2
Reference
4621658
Chi V 3 Ch
0
Dipole Mag
2.73488
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
9.428
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
1.22056
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
4.502
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.266
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.254
Es Sum Dss C
-0.099
Es Sum S Ch3
1.59
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.538
Jurs Dpsa 3
46.5877
Jurs Fnsa 1
0.88333
Jurs Fnsa 2
-0.9904
Jurs Fnsa 3
-0.12756
Jurs Fpsa 1
0.11666
Jurs Fpsa 2
0.06548
Jurs Fpsa 3
0.01221
Jurs Pnsa 1
294.424
Jurs Pnsa 2
-330.108
Jurs Pnsa 3
-42.5154
Jurs Ppsa 1
38.8857
Jurs Ppsa 3
4.07228
Jurs Wnsa 1
98.1341
Jurs Wnsa 2
-110.028
Jurs Wnsa 3
-14.1708
Jurs Wpsa 1
12.961
Jurs Wpsa 3
1.35733
Num Pi Bonds
0
Tcm Name En
Indian Leadword;European Leadwort*;Whiteflower Leadword;Littleflower Plumbagella;Venus's Flytrap ;Willmott Ceratostigma;Roundleaf Sundew;Roundleaf Sundew ;Blue Ceratostigma, Blue Bluesnow;BIue Ceratostigma;Lunate Peltate Sundew
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
1.962
Admet Ext Ppb
-2.57885
Drug Likeness
0.674
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
1
Es Count Dss C
3
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
2.09999
Shadow Xyfrac
0.68146
Shadow Xzfrac
0.80888
Shadow Yzfrac
0.7859
Strain Energy
16.14
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
343.702
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.84368
Shadow Ylength
8.03917
Shadow Zlength
3.40007
Admet Bbb Level
2
Isomeric Smiles
CC1=CC(=O)C2=C(C1=O)C=CC=C2O
Molecular Savol
307.336
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.56528
Admet Solubility
-2.659
Canonical Smiles
CC1=CC(=O)C2=C(C1=O)C=CC=C2O
Herb Alias Names
481-42-55-hydroxy-2-methylnaphthalene-1,4-dione5-Hydroxy-2-methyl-1,4-naphthoquinonePlumbagine2-MethyljuglonePlumbaeinPlumbagone5-Hydroxy-2-methyl-1,4-naphthalenedione1,4-Naphthalenedione, 5-hydroxy-2-methyl-
Minimized Energy
-2.01
Molecular Weight
188.050
Molecular Volume
139.6
Molecular Weight
188.18
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
-1.976
Admet Ext Hepatotoxic
-5.3918
Admet Unknown Alog P98
0
Molecular Surface Area
185.59
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
0.307
Admet Ext Ppb Applicability#Md
10.563
Fda Maximum Daily Dose (Fdamdd)
0.899
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.1429
Admet Ext Ppb Applicability#Mdpvalue
0.707112
Molecular Fractional Polar Surface Area
0.292
Admet Ext Hepatotoxic Applicability#Md
9.36751
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.094575
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.284359
Quantitative Estimate Of Drug Likeness（Qed）
0.674