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
Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 40420
- Core Entity Id
- 83431
- Source Entity Count
- 1
- Preferred Name
- polygalatenosides A
- Name En
- Pubchem Id
- 163079125
- Smiles Canonical
- O=C(Cc1ccccc1)[C@@H]1O[C@@H](O[C@H]2CO[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
- Molecular Formula
- C19H26O10
- Molecular Weight
- 414.4040
- Inchikey
- COIWSEYSYQONRZ-VPMWFFNASA-N
- Inchi
- InChI=1S/C19H26O10/c20-7-11-13(22)14(23)12(8-27-11)28-19-17(26)15(24)16(25)18(29-19)10(21)6-9-4-2-1-3-5-9/h1-5,11-20,22-26H,6-8H2/t11-,12+,13-,14-,15-,16+,17+,18+,19-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.9940
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 315.2100
- Alogp
- -1.9940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
polygalatenosides A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
polygalatenosides A
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN000972
Etcm Ingredient
polygalatenosides A
Itcmdb Generated
ITX-INGREDIENT-123B2BE44D87ITX-INGREDIENT-62F3D3D0B1F9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.52249
Jx
1.59013
Jy
1.70818
Bic
0.68674
Cic
1.33548
Phi
7.32493
Sic
0.72509
Log D
-1.994
Sc 0
29
Sc 1
31
Sc 2
44
Alog P
-1.994
Chi 0
21.129
Chi 1
13.8286
Chi 2
12.4137
Pmi X
223.97
Energy
28.15
Sc 3 C
11
Sc 3 P
59
Smiles
[C@@]1([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])OC([H])([H])[C@]1([H])O[C@]([H])(O[C@@]2([H])C(=O)C([H])([H])c3c([H])c([H])c([H])c([H])c3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]2([H])O[H]
Zagreb
150
37 Flag
37
Chi 3 C
2.03815
Chi 3 P
11.1679
Chi V 0
15.5205
Chi V 1
9.33482
Chi V 2
7.23561
C Count
19
Kappa 1
23.6587
Kappa 2
10.5434
Kappa 3
5.43751
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
95.447
Chi 3 Ch
0
Dipole X
0.32799
Dipole Y
1.06509
Dipole Z
2.64522
Iac Mean
1.48788
Is Chiral
0
Tcm Name
远志
Chi V 3 C
0.94756
Chi V 3 P
5.18328
Es Sum D O
12.59
Es Sum T N
0
E Adj Equ
424.467
E Adj Mag
568.43
Hba Count
4
Hbd Count
6
Iac Total
81.8334
Jurs Rasa
0.52668
Jurs Rncg
0.098
Jurs Rncs
5.01954
Jurs Rpcg
0.12543
Jurs Rpcs
1.1815
Jurs Rpsa
0.47331
Jurs Sasa
605.323
Jurs Tasa
318.815
Jurs Tpsa
286.509
Num Atoms
29
Num Bonds
31
Num Rings
3
Shadow Xy
107.743
Shadow Xz
65.715
Shadow Yz
35.1092
Shadow Nu
3.71329
Tcm Name2
Polygala tenuifolia
V Adj Equ
319.295
V Adj Mag
369.16
Mol2 Path
/TCM_database/10.安神药(9-9)/2.养心安神药(6-6)/远志/Polygala tenuifolia/structure/polygalatenosides A.mol2
Chi V 3 Ch
0
Dipole Mag
2.8704
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
59.721
Es Sum Ss O
16.082
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.2205
Kappa 2 Am
9.55978
Kappa 3 Am
4.82329
Num Chains
9
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
8.736
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.681
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.524
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-286.509
Jurs Dpsa 3
133.256
Jurs Fnsa 1
0.73665
Jurs Fnsa 2
-2.95806
Jurs Fnsa 3
-0.19441
Jurs Fpsa 1
0.26334
Jurs Fpsa 2
0.39298
Jurs Fpsa 3
0.02573
Jurs Pnsa 1
445.916
Jurs Pnsa 2
-1790.58
Jurs Pnsa 3
-117.676
Jurs Ppsa 1
159.407
Jurs Ppsa 3
15.5793
Jurs Wnsa 1
269.923
Jurs Wnsa 2
-1083.88
Jurs Wnsa 3
-71.2323
Jurs Wpsa 1
96.493
Jurs Wpsa 3
9.43051
Num Pi Bonds
0
Tcm Name En
DA XIAN YUAN ZHI
Level1 Name
10.安神药(9-9)
Level2 Name
2.养心安神药(6-6)
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.796
Es Sum Ss Nh2
0
Es Sum Sss Ch
-13.161
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
-1.994
Admet Ext Ppb
-12.8092
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
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
0
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
26
Num Ring Bonds
18
Organic Count
29
Rad Of Gyration
4.21854
Shadow Xyfrac
0.55718
Shadow Xzfrac
0.66987
Shadow Yzfrac
0.6742
Strain Energy
22.65
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
414.153
Molecular Sasa
589.24
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.086
Shadow Ylength
10.1314
Shadow Zlength
5.13992
Level1 Name En
tranquillizing medicinal
Level2 Name En
heart-nourishing tranquillizing medicinal
Admet Bbb Level
4
Molecular Savol
513.36
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.48053
Admet Solubility
-0.274
Minimized Energy
5.5
Molecular Weight
414.150
Molecular Volume
315.21
Molecular Weight
414.404
Num Macro Chains
0
Molecular Formula
C19H26O10
Molecular Formula
C19H26O10
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
31
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
6
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.697
Admet Ext Hepatotoxic
-9.12611
Admet Unknown Alog P98
0
Molecular Surface Area
392.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.466
Admet Ext Ppb Applicability#Md
11.5332
Fda Maximum Daily Dose (Fdamdd)
0.001
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1845
Admet Ext Ppb Applicability#Mdpvalue
0.234956
Molecular Fractional Polar Surface Area
0.422
Admet Ext Hepatotoxic Applicability#Md
9.26626
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001972
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.328612
Quantitative Estimate Of Drug Likeness（Qed）
0.284