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
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 39520
- Core Entity Id
- 74363
- Source Entity Count
- 1
- Preferred Name
- 1-hydroxy-2,3,4,7-tetramethoxyxanthoce
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C17H16O7
- Molecular Weight
- 332.3050
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.6560
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 83.4500
- Molecular Volume
- 252.4400
- Alogp
- 2.6560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-hydroxy-2,3,4,7-tetramethoxyxanthoce
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-hydroxy-2,3,4,7-tetramethoxyxanthoce
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hydroxy-2,3,4,7-tetramethoxyxanthoce
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN002611
Tcmid
31278
Tcmbank
TCMBANKIN043295
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.50162
Jx
2.18564
Jy
2.34269
Bic
0.69416
Cic
1.08333
Phi
4.461
Sic
0.76372
Log D
2.594
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
2.656
Chi 0
17.4304
Chi 1
11.5656
Chi 2
9.9227
Pmi X
159.175
Energy
57.17
Sc 3 C
10
Sc 3 P
57
Zagreb
128
Chi 3 C
1.54721
Chi 3 P
9.43233
Chi V 0
13.6288
Chi V 1
7.0235
Chi V 2
4.94575
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.12834
Sc 3 Ch
0
Alog P Mr
84.363
Chi 3 Ch
0
Dipole X
-1.22483
Dipole Y
1.75021
Dipole Z
-0.00021
Iac Mean
1.49346
Is Chiral
0
Admet Bbb
-0.643
Chi V 3 C
0.57269
Chi V 3 P
3.78043
Es Sum D O
12.885
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
6
Hbd Count
1
Iac Total
59.7388
Jurs Rasa
0.75323
Jurs Rncg
0.14845
Jurs Rncs
4.64457
Jurs Rpcg
0.14864
Jurs Rpcs
1.14885
Jurs Rpsa
0.24676
Jurs Sasa
497.652
Jurs Tasa
374.849
Jurs Tpsa
122.804
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
92.627
Shadow Xz
41.1103
Shadow Yz
26.8871
Shadow Nu
4.26208
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/4187.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.13622
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
10.496
Es Sum Ss O
26.663
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.7182
Kappa 2 Am
6.40406
Kappa 3 Am
2.47455
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.828
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.06
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.429
Es Sum S Ch3
5.661
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
121.621
Jurs Dpsa 3
58.6335
Jurs Fnsa 1
0.3778
Jurs Fnsa 2
-0.90967
Jurs Fnsa 3
-0.08083
Jurs Fpsa 1
0.62219
Jurs Fpsa 2
0.84042
Jurs Fpsa 3
0.03699
Jurs Pnsa 1
188.016
Jurs Pnsa 2
-452.697
Jurs Pnsa 3
-40.221
Jurs Ppsa 1
309.637
Jurs Ppsa 3
18.4124
Jurs Wnsa 1
93.5666
Jurs Wnsa 2
-225.286
Jurs Wnsa 3
-20.0161
Jurs Wpsa 1
154.091
Jurs Wpsa 3
9.16299
Num Pi Bonds
0
Admet Psa 2 D
82.766
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
5
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
7
Num H Donors
1
Admet Alog P98
2.656
Admet Ext Ppb
2.91483
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
9
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
1
Es Count S Ch3
4
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
16
Num Ring Bonds
16
Organic Count
24
Rad Of Gyration
3.27061
Shadow Xyfrac
0.6525
Shadow Xzfrac
0.83409
Shadow Yzfrac
0.80725
Strain Energy
41.08
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
332.09
Molecular Sasa
518.036
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4937
Shadow Ylength
9.79437
Shadow Zlength
3.4006
Admet Bbb Level
3
Molecular Savol
457.912
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.73079
Admet Solubility
-3.934
Minimized Energy
16.09
Molecular Volume
252.44
Molecular Weight
332.305
Num Macro Chains
0
Molecular Formula
C17H16O7
Molecular Formula
C17H16O7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
109.146
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.587
Admet Ext Hepatotoxic
2.23795
Admet Unknown Alog P98
0
Molecular Surface Area
334.68
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
7
Molecular Polar Surface Area
83.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.21
Admet Ext Ppb Applicability#Md
9.97644
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.6764
Admet Ext Ppb Applicability#Mdpvalue
0.910009
Molecular Fractional Polar Surface Area
0.249
Admet Ext Hepatotoxic Applicability#Md
10.7686
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005845
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.012601