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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54196
- Core Entity Id
- 97207
- Source Entity Count
- 1
- Preferred Name
- 7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan
- Name En
- Pubchem Id
- 162834039
- Smiles Canonical
- COc1cc(OC)c([C@H]2COc3cc(O)ccc3C2)c(O)c1OC
- Molecular Formula
- C18H20O6
- Molecular Weight
- 332.3480
- Inchikey
- BAQNPYGKXGNKRK-LLVKDONJSA-N
- Inchi
- InChI=1S/C18H20O6/c1-21-14-8-15(22-2)18(23-3)17(20)16(14)11-6-10-4-5-12(19)7-13(10)24-9-11/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1620
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 77.3800
- Molecular Volume
- 266.5100
- Alogp
- 3.1620
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
膜荚黄耆Astragalus membranaceus
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Astragalus root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.补气药(15-15)
Role
level2_name
Source
TCMBank
Preferred
No
Name
qi-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄耆膜荚黄耆Astragalus membranaceusAstragalus root13.补虚药(60-62)tonifying and replenishing medicinal1.补气药(15-15)qi-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN051927
Etcm Ingredient
7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan
Itcmdb Generated
ITX-INGREDIENT-94C42047553DITX-INGREDIENT-A275C34D823D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60538
Jx
1.9586
Jy
2.0735
Bic
0.72107
Cic
0.97957
Phi
4.95605
Sic
0.78635
Log D
3.145
Sc 0
24
Sc 1
26
Sc 2
37
Alog P
3.162
Chi 0
17.2672
Chi 1
11.5832
Chi 2
10.0924
Pmi X
141.649
Energy
49.32
Sc 3 C
9
Sc 3 P
52
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c(OC([H])([H])[H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2O[H])C3([H])[H])c3c([H])c1[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.56165
Chi 3 P
9.01807
Chi V 0
13.8284
Chi V 1
7.55124
Chi V 2
5.58069
C Count
18
Kappa 1
18.7811
Kappa 2
8.13148
Kappa 3
3.75887
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
87.776
Chi 3 Ch
0
Dipole X
-6.12637
Dipole Y
0.53533
Dipole Z
-0.22452
Iac Mean
1.43654
Is Chiral
0
Tcm Name
黄耆
Admet Bbb
-0.4
Chi V 3 C
0.67681
Chi V 3 P
4.23091
Es Sum D O
0
Es Sum T N
0
E Adj Equ
336.856
E Adj Mag
459.5
Hba Count
4
Hbd Count
2
Iac Total
63.208
Jurs Rasa
0.73488
Jurs Rncg
0.16235
Jurs Rncs
8.45407
Jurs Rpcg
0.16468
Jurs Rpcs
1.11368
Jurs Rpsa
0.26511
Jurs Sasa
506.795
Jurs Tasa
372.433
Jurs Tpsa
134.361
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
93.9973
Shadow Xz
47.3771
Shadow Yz
32.0619
Shadow Nu
3.82268
Tcm Name2
膜荚黄耆Astragalus membranaceus
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/膜荚黄耆Astragalus membranaceus/structure/3D/7,2'-dihydroxy-3',4',6'-trimethoxyisoflavan.mol2
Chi V 3 Ch
0
Dipole Mag
6.15381
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
20.229
Es Sum Ss O
21.72
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.037
Kappa 2 Am
6.98157
Kappa 3 Am
3.10882
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
0
Es Count T N
0
Es Sum Aa Ch
6.73
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.575
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
Es Sum S Ch3
4.519
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
23.1138
Jurs Dpsa 3
63.6807
Jurs Fnsa 1
0.47719
Jurs Fnsa 2
-1.06048
Jurs Fnsa 3
-0.09961
Jurs Fpsa 1
0.5228
Jurs Fpsa 2
0.42979
Jurs Fpsa 3
0.02604
Jurs Pnsa 1
241.84
Jurs Pnsa 2
-537.443
Jurs Pnsa 3
-50.4818
Jurs Ppsa 1
264.954
Jurs Ppsa 3
13.199
Jurs Wnsa 1
122.563
Jurs Wnsa 2
-272.374
Jurs Wnsa 3
-25.5839
Jurs Wpsa 1
134.277
Jurs Wpsa 3
6.68916
Num Pi Bonds
0
Tcm Name En
Astragalus root
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
77.351
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
2
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.004
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.115
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
2
Admet Alog P98
3.162
Admet Ext Ppb
-0.273317
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
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
20
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.64252
Shadow Xyfrac
0.58081
Shadow Xzfrac
0.73899
Shadow Yzfrac
0.75732
Strain Energy
37.87
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
332.126
Molecular Sasa
536.043
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6548
Shadow Ylength
10.3378
Shadow Zlength
4.09522
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
469.899
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.01807
Admet Solubility
-3.946
Minimized Energy
11.45
Molecular Weight
332.130
Molecular Volume
266.51
Molecular Weight
332.348
Num Macro Chains
0
Molecular Formula
C18H20O6
Molecular Formula
C18H20O6
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
2
Num Rotatable Bonds
4
Molecular Polar Sasa
111.777
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.167
Admet Ext Hepatotoxic
-1.62257
Admet Unknown Alog P98
0
Molecular Surface Area
339.06
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
77.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.208
Admet Ext Ppb Applicability#Md
11.3486
Fda Maximum Daily Dose (Fdamdd)
0.925
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.131
Admet Ext Ppb Applicability#Mdpvalue
0.313526
Molecular Fractional Polar Surface Area
0.228
Admet Ext Hepatotoxic Applicability#Md
9.19901
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000223
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.359618
Quantitative Estimate Of Drug Likeness（Qed）
0.896