Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 41956
- Core Entity Id
- 84967
- Source Entity Count
- 1
- Preferred Name
- 6-methoxyplumbagin
- Name En
- Pubchem Id
- 10751275
- Smiles Canonical
- COc1ccc2c(c1O)C(=O)C=C(C)C2=O
- Molecular Formula
- C12H10O4
- Molecular Weight
- 218.2050
- Inchikey
- NJXMSERYVIMGTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H10O4/c1-6-5-8(13)10-7(11(6)14)3-4-9(16-2)12(10)15/h3-5,15H,1-2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.9450
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 63.6000
- Molecular Volume
- 163.9500
- Alogp
- 1.9450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-methoxyplumbagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-methoxyplumbagin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
萹蓄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum aviculare
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
萹蓄Polygonum aviculare4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006304
Etcm Ingredient
6-methoxyplumbagin
Itcmdb Generated
ITX-INGREDIENT-1D82F5CF5BC5ITX-INGREDIENT-700AE25E9A2E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.625
Jx
2.63977
Jy
2.75417
Bic
0.80135
Cic
0.375
Phi
2.45506
Sic
0.90625
Log D
1.944
Sc 0
16
Sc 1
17
Sc 2
25
Alog P
1.945
Chi 0
11.8699
Chi 1
7.55775
Chi 2
6.89538
Pmi X
74.1911
Energy
14.92
Sc 3 C
7
Sc 3 P
35
Smiles
C1(C([H])([H])[H])=C([H])C(=O)c2c(c([H])c([H])c(OC([H])([H])[H])c2O[H])C1=O
Zagreb
84
37 Flag
37
Chi 3 C
1.27016
Chi 3 P
6.21379
Chi V 0
8.904
Chi V 1
4.73226
Chi V 2
3.55971
C Count
12
Kappa 1
12.4567
Kappa 2
4.70399
Kappa 3
2.07999
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
58.772
Chi 3 Ch
0
Dipole X
2.80973
Dipole Y
-2.41464
Dipole Z
-0.00071
Iac Mean
1.46048
Is Chiral
0
Tcm Name
萹蓄
Admet Bbb
-0.571
Chi V 3 C
0.50379
Chi V 3 P
2.5576
Es Sum D O
23.427
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
0.6563
Jurs Rncg
0.25525
Jurs Rncs
8.91613
Jurs Rpcg
0.25488
Jurs Rpcs
1.90843
Jurs Rpsa
0.34369
Jurs Sasa
369.112
Jurs Tasa
242.251
Jurs Tpsa
126.861
Num Atoms
16
Num Bonds
17
Num Rings
2
Shadow Xy
62.1007
Shadow Xz
34.2256
Shadow Yz
21.3359
Shadow Nu
3.58004
V Adj Equ
144.666
V Adj Mag
172.974
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/萹蓄/structure/6-methoxyplumbagin.mol2
Chi V 3 Ch
0
Dipole Mag
3.70473
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
9.781
Es Sum Ss O
4.887
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.7284
Kappa 2 Am
3.66141
Kappa 3 Am
1.51822
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
2.96
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.16
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.225
Es Sum Dss C
-0.238
Es Sum S Ch3
2.96
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.187
Jurs Dpsa 3
51.847
Jurs Fnsa 1
0.7075
Jurs Fnsa 2
-0.99108
Jurs Fnsa 3
-0.12007
Jurs Fpsa 1
0.29249
Jurs Fpsa 2
0.21713
Jurs Fpsa 3
0.02039
Jurs Pnsa 1
261.15
Jurs Pnsa 2
-365.818
Jurs Pnsa 3
-44.3184
Jurs Ppsa 1
107.962
Jurs Ppsa 3
7.5286
Jurs Wnsa 1
96.3934
Jurs Wnsa 2
-135.028
Jurs Wnsa 3
-16.3585
Jurs Wpsa 1
39.8501
Jurs Wpsa 3
2.77889
Num Pi Bonds
0
Tcm Name En
Polygonum aviculare
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
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
1.945
Admet Ext Ppb
-0.756592
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 Fragments
1
Num Hydrogens
10
Num Ring Bonds
11
Organic Count
16
Rad Of Gyration
2.22793
Shadow Xyfrac
0.63454
Shadow Xzfrac
0.82695
Shadow Yzfrac
0.78048
Strain Energy
17.37
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
12.1725
Shadow Ylength
8.03997
Shadow Zlength
3.40008
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Admet Bbb Level
3
Molecular Savol
338.154
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.92609
Admet Solubility
-2.78
Minimized Energy
-2.45
Molecular Weight
218.060
Molecular Volume
163.95
Molecular Weight
218.205
Num Macro Chains
0
Molecular Formula
C12H10O4
Molecular Formula
C12H10O4
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
-2.045
Admet Ext Hepatotoxic
-5.74432
Admet Unknown Alog P98
0
Molecular Surface Area
220.96
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.294
Admet Ext Ppb Applicability#Md
11.8559
Fda Maximum Daily Dose (Fdamdd)
0.837
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.5679
Admet Ext Ppb Applicability#Mdpvalue
0.128876
Molecular Fractional Polar Surface Area
0.287
Admet Ext Hepatotoxic Applicability#Md
10.444
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.007306
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.031151
Quantitative Estimate Of Drug Likeness（Qed）
0.779