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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34403
- Core Entity Id
- 41436
- Source Entity Count
- 1
- Preferred Name
- Tadehaginoside
- Name En
- Pubchem Id
- 5321781
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
- Molecular Formula
- C21H22O10
- Molecular Weight
- 434.3970
- Inchikey
- XUJRENMDCSKMFE-JSYAWONVSA-N
- Inchi
- InChI=1S/C21H22O10/c22-12-4-1-11(2-5-12)3-6-17(25)29-10-16-18(26)19(27)20(28)21(31-16)30-15-8-13(23)7-14(24)9-15/h1-9,16,18-24,26-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2464
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2740
- Polar Surface Area
- 166.1400
- Molecular Volume
- 327.5600
- Alogp
- 1.4430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tadehaginoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tadehaginoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tadehaginoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tadehaginoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL3960983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3960983
Role
alias
Source
HERB_v2
Preferred
No
Name
葫芦茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LU CHA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Triquetrous Tadehagi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL3960983葫芦茶HU LU CHATriquetrous Tadehagi
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045371
Npass
NPC153231
Tcmid
20583
Pub Chem
5321781
Tcmbank
TCMBANKIN008568TCMBANKIN054603
Etcm Ingredient
Tadehaginoside
Itcmdb Generated
ITX-INGREDIENT-B97A0021FBC2ITX-INGREDIENT-F3EAA0FC7A5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80018
Jx
1.5202
Jy
1.62772
Bic
0.70931
Cic
1.15401
Phi
7.61947
Sic
0.76706
Log D
1.402
Sc 0
31
Sc 1
33
Sc 2
46
Alog P
1.443
Chi 0
22.5432
Chi 1
14.7233
Chi 2
13.7382
In Ch I
InChI=1S/C21H22O10/c22-12-4-1-11(2-5-12)3-6-17(25)29-10-16-18(26)19(27)20(28)21(31-16)30-15-8-13(23)7-14(24)9-15/h1-9,16,18-24,26-28H,10H2/b6-3+/t16-,18-,19+,20-,21-/m1/s1
Mol Wt
434.3970000000001
Pmi X
451.061
Energy
31.13
Sc 3 C
11
Sc 3 P
56
Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
Zagreb
158
Chi 3 C
2.47363
Chi 3 P
10.897
Chi V 0
16.1063
Chi V 1
9.25925
Chi V 2
6.87257
Kappa 1
25.6198
Kappa 2
11.9234
Kappa 3
7.5
Mol Log P
0.2463999999999991
Sc 3 Ch
0
Alog P Mr
104.908
Chi 3 Ch
0
Dipole X
-6.98804
Dipole Y
0.23359
Dipole Z
0.57506
Iac Mean
1.5097
In Ch Ikey
XUJRENMDCSKMFE-JSYAWONVSA-N
Is Chiral
0
Tcm Name
葫芦茶
Chi V 3 C
0.84596
Chi V 3 P
4.4916
Es Sum D O
11.931
Es Sum T N
0
E Adj Equ
454.957
E Adj Mag
600.168
Hba Count
4
Hbd Count
6
Iac Total
80.0143
Jurs Rasa
0.47501
Jurs Rncg
0.10433
Jurs Rncs
4.22563
Jurs Rpcg
0.21084
Jurs Rpcs
2.03702
Jurs Rpsa
0.52498
Jurs Sasa
633.541
Jurs Tasa
300.942
Jurs Tpsa
332.6
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
118.822
Shadow Xz
60.2312
Shadow Yz
43.9342
Shadow Nu
3.73766
Tcm Name2
HU LU CHA
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/8223.mol2
Reference
777
Chi V 3 Ch
0
Dipole Mag
7.01554
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
58.593
Es Sum Ss O
15.807
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.1594
Kappa 2 Am
10.1991
Kappa 3 Am
6.24265
Num Hdonors
6
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
9.453
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.072
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.592
Es Sum Dss C
-0.751
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
-419.066
Jurs Dpsa 3
132.75
Jurs Fnsa 1
0.83073
Jurs Fnsa 2
-3.08524
Jurs Fnsa 3
-0.19092
Jurs Fpsa 1
0.16926
Jurs Fpsa 2
0.22913
Jurs Fpsa 3
0.01861
Jurs Pnsa 1
526.304
Jurs Pnsa 2
-1954.62
Jurs Pnsa 3
-120.955
Jurs Ppsa 1
107.238
Jurs Ppsa 3
11.7956
Jurs Wnsa 1
333.435
Jurs Wnsa 2
-1238.34
Jurs Wnsa 3
-76.6298
Jurs Wpsa 1
67.9395
Jurs Wpsa 3
7.47301
Num Pi Bonds
0
Tcm Name En
Triquetrous Tadehagi
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
-0.45
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.585
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
1.443
Admet Ext Ppb
-11.2927
Drug Likeness
0.274
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
18
Organic Count
31
Rad Of Gyration
4.25413
Shadow Xyfrac
0.51208
Shadow Xzfrac
0.71067
Shadow Yzfrac
0.7077
Strain Energy
34.99
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
434.121
Molecular Sasa
624.587
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7982
Shadow Ylength
13.037
Shadow Zlength
4.76184
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
Molecular Savol
552.602
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.49898
Admet Solubility
-3.015
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3)O)O)O)O)O)O
Herb Alias Names
CHEMBL3960983
Minimized Energy
-3.86
Molecular Weight
434.120
Molecular Volume
327.56
Molecular Weight
434.393
Num Macro Chains
0
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Molecular Formula
C21H22O10
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-2.982
Admet Ext Hepatotoxic
-7.01791
Admet Unknown Alog P98
0
Molecular Surface Area
409.59
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
0.439
Admet Ext Ppb Applicability#Md
14.4962
Fda Maximum Daily Dose (Fdamdd)
0.049
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.8917
Admet Ext Ppb Applicability#Mdpvalue
0.00001
Molecular Fractional Polar Surface Area
0.405
Admet Ext Hepatotoxic Applicability#Md
12.5689
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000014
Quantitative Estimate Of Drug Likeness（Qed）
0.274