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
- 42144
- Core Entity Id
- 85155
- Source Entity Count
- 1
- Preferred Name
- Desmethylagrimonolide 6-O-beta-D-glucopyranoside
- Name En
- Pubchem Id
- 162883826
- Smiles Canonical
- O=C1O[C@@H](CCc2ccc(O)cc2)Cc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21
- Molecular Formula
- C23H26O10
- Molecular Weight
- 462.4470
- Inchikey
- QGOYZOZLRJZGAK-NHDBMVKOSA-N
- Inchi
- InChI=1S/C23H26O10/c24-10-17-19(27)20(28)21(29)23(33-17)32-15-8-12-7-14(31-22(30)18(12)16(26)9-15)6-3-11-1-4-13(25)5-2-11/h1-2,4-5,8-9,14,17,19-21,23-29H,3,6-7,10H2/t14-,17+,19+,20-,21+,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.4930
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 348.4800
- Alogp
- 1.4930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Desmethylagrimonolide 6-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Desmethylagrimonolide 6-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鹤草芽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Agrimonia pilosa
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
鹤草芽Agrimonia pilosa
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN006929
Etcm Ingredient
Desmethylagrimonolide 6-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-0F644C1B0609ITX-INGREDIENT-27ACBF886012
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.12728
Jx
1.41891
Jy
1.50329
Bic
0.76061
Cic
0.91711
Phi
7.19339
Sic
0.81819
Log D
1.486
Sc 0
33
Sc 1
36
Sc 2
52
Alog P
1.493
Chi 0
23.6979
Chi 1
15.7613
Chi 2
14.6473
Pmi X
257.856
Energy
61.97
Sc 3 C
13
Sc 3 P
69
Smiles
c1(O[C@@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(C([H])([H])[C@]([H])(C([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c([H])c3[H])OC4=O)c4c(O[H])c1[H]
Zagreb
176
37 Flag
37
Chi 3 C
2.56091
Chi 3 P
12.5712
Chi V 0
17.5729
Chi V 1
10.5845
Chi V 2
8.22821
C Count
23
Kappa 1
26.0741
Kappa 2
11.3728
Kappa 3
6.04914
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
112.046
Chi 3 Ch
0
Dipole X
-3.86602
Dipole Y
-4.44072
Dipole Z
1.9222
Iac Mean
1.4848
Is Chiral
0
Tcm Name
鹤草芽
Chi V 3 C
1.05903
Chi V 3 P
5.89015
Es Sum D O
12.477
Es Sum T N
0
E Adj Equ
522.351
E Adj Mag
696.846
Hba Count
4
Hbd Count
6
Iac Total
87.6033
Jurs Rasa
0.50353
Jurs Rncg
0.10292
Jurs Rncs
3.8158
Jurs Rpcg
0.20787
Jurs Rpcs
1.707
Jurs Rpsa
0.49646
Jurs Sasa
665.29
Jurs Tasa
334.997
Jurs Tpsa
330.293
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
123.415
Shadow Xz
72.0319
Shadow Yz
34.2742
Shadow Nu
4.7049
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/18.驱虫药(9-9)/鹤草芽/3D/Desmethylagrimonolide 6-O-beta-D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
6.19361
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
59.093
Es Sum Ss O
16.377
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.893
Kappa 2 Am
9.93519
Kappa 3 Am
5.14174
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.414
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.353
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.664
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
-388.018
Jurs Dpsa 3
135.202
Jurs Fnsa 1
0.79161
Jurs Fnsa 2
-3.02677
Jurs Fnsa 3
-0.18387
Jurs Fpsa 1
0.20838
Jurs Fpsa 2
0.29661
Jurs Fpsa 3
0.01936
Jurs Pnsa 1
526.654
Jurs Pnsa 2
-2013.68
Jurs Pnsa 3
-122.32
Jurs Ppsa 1
138.636
Jurs Ppsa 3
12.882
Jurs Wnsa 1
350.378
Jurs Wnsa 2
-1339.68
Jurs Wnsa 3
-81.3786
Jurs Wpsa 1
92.2332
Jurs Wpsa 3
8.57027
Num Pi Bonds
0
Tcm Name En
Agrimonia pilosa
Level1 Name
18.驱虫药(9-9)
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
0.849
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.737
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
1.493
Admet Ext Ppb
-17.897
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
23
Organic Count
33
Rad Of Gyration
4.30326
Shadow Xyfrac
0.56399
Shadow Xzfrac
0.7106
Shadow Yzfrac
0.73692
Strain Energy
47.74
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
462.153
Molecular Sasa
651.524
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.8385
Shadow Ylength
10.02
Shadow Zlength
4.64165
Level1 Name En
worm-expelling medicinal
Admet Bbb Level
4
Molecular Savol
572.094
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.64253
Admet Solubility
-3.363
Minimized Energy
14.23
Molecular Weight
462.150
Molecular Volume
348.48
Molecular Weight
462.447
Num Macro Chains
0
Molecular Formula
C23H26O10
Molecular Formula
C23H26O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
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
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.017
Admet Ext Hepatotoxic
-6.90365
Admet Unknown Alog P98
0
Molecular Surface Area
429.84
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
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
0.421
Admet Ext Ppb Applicability#Md
14.8453
Fda Maximum Daily Dose (Fdamdd)
0.513
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.6494
Admet Ext Ppb Applicability#Mdpvalue
2e-06
Molecular Fractional Polar Surface Area
0.386
Admet Ext Hepatotoxic Applicability#Md
13.2684
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.322