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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54243
- Core Entity Id
- 97254
- Source Entity Count
- 1
- Preferred Name
- 7,2-Dihydroxy-3,4-Dimethoxyisoflavan
- Name En
- Pubchem Id
- 51536463
- Smiles Canonical
- COc1ccc([C@H]2COc3cc(O)ccc3C2)c(O)c1OC
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3220
- Inchikey
- NQRBAPDEZYMKFL-LLVKDONJSA-N
- Inchi
- InChI=1S/C17H18O5/c1-20-14-6-5-13(16(19)17(14)21-2)11-7-10-3-4-12(18)8-15(10)22-9-11/h3-6,8,11,18-19H,7,9H2,1-2H3/t11-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.1790
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 68.1500
- Molecular Volume
- 238.7200
- Alogp
- 3.1790
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,2-Dihydroxy-3,4-Dimethoxyisoflavan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7,2-dihydroxy-3',4'-dimethoxyisoflavan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,2-dihydroxy-3',4'-dimethoxyisoflavan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄耆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
蒙古黄耆Astragalus mongholicus
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.
7,2-dihydroxy-3',4'-dimethoxyisoflavan黄耆蒙古黄耆Astragalus mongholicusAstragalus 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.
Sym Map
SMIT21934
Tcmbank
TCMBANKIN051992
Etcm Ingredient
7,2-dihydroxy-3',4'-dimethoxyisoflavan
Itcmdb Generated
ITX-INGREDIENT-6481BD522143ITX-INGREDIENT-D6A19FACD609ITX-INGREDIENT-FA80FF01D8BE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.60693
Jx
1.87335
Jy
1.9666
Bic
0.73507
Cic
0.85249
Phi
4.24026
Sic
0.80883
Log D
3.161
Sc 0
22
Sc 1
24
Sc 2
34
Type
Blood ingredients,Metabolic ingredients
Alog P
3.179
Chi 0
15.6899
Chi 1
10.6346
Chi 2
9.35226
Pmi X
96.3647
Energy
42.65
Sc 3 C
8
Sc 3 P
47
Smiles
c1(O[H])c([H])c(OC([H])([H])[C@]([H])(c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2O[H])C3([H])[H])c3c([H])c1[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.41995
Chi 3 P
8.34404
Chi V 0
12.4975
Chi V 1
7.0222
Chi V 2
5.24298
C Count
17
Kappa 1
16.8438
Kappa 2
7.26643
Kappa 3
3.44047
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
81.312
Chi 3 Ch
0
Dipole X
-4.75197
Dipole Y
0.39809
Dipole Z
-0.20739
Iac Mean
1.41804
Is Chiral
0
Suppress
0
Tcm Name
黄耆
Admet Bbb
-0.254
Chi V 3 C
0.62905
Chi V 3 P
3.94751
Es Sum D O
0
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
3
Hbd Count
2
Iac Total
56.722
Jurs Rasa
0.73311
Jurs Rncg
0.18361
Jurs Rncs
9.56133
Jurs Rpcg
0.20315
Jurs Rpcs
1.32481
Jurs Rpsa
0.26688
Jurs Sasa
479.353
Jurs Tasa
351.421
Jurs Tpsa
127.933
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
85.4462
Shadow Xz
47.7253
Shadow Yz
27.462
Shadow Nu
3.63168
Tcm Name2
蒙古黄耆Astragalus mongholicus
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/黄耆/蒙古黄耆Astragalus mongholicus/structure/3D/7,2-dihydroxy-3',4'-dimethoxyisoflavan.mol2
Chi V 3 Ch
0
Dipole Mag
4.77311
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
19.935
Es Sum Ss O
16.132
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.1479
Kappa 2 Am
6.15835
Kappa 3 Am
2.80247
Num Chains
5
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
8.698
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.544
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
3.027
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-97.7417
Jurs Dpsa 3
60.398
Jurs Fnsa 1
0.60195
Jurs Fnsa 2
-1.18281
Jurs Fnsa 3
-0.1046
Jurs Fpsa 1
0.39804
Jurs Fpsa 2
0.26486
Jurs Fpsa 3
0.0214
Jurs Pnsa 1
288.547
Jurs Pnsa 2
-566.981
Jurs Pnsa 3
-50.1381
Jurs Ppsa 1
190.806
Jurs Ppsa 3
10.2599
Jurs Wnsa 1
138.316
Jurs Wnsa 2
-271.784
Jurs Wnsa 3
-24.0339
Jurs Wpsa 1
91.4633
Jurs Wpsa 3
4.91811
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
68.421
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.15
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.01
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
2
Admet Alog P98
3.179
Admet Ext Ppb
-0.32229
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
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
2
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
18
Num Ring Bonds
17
Organic Count
22
Rad Of Gyration
3.63366
Shadow Xyfrac
0.62481
Shadow Xzfrac
0.7373
Shadow Yzfrac
0.72929
Strain Energy
36.05
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
302.115
Molecular Sasa
499.857
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.3322
Shadow Ylength
8.91937
Shadow Zlength
4.22177
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
2
Molecular Savol
439.081
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.014982
Admet Solubility
-3.788
Minimized Energy
6.6
Molecular Weight
302.120
Molecular Volume
238.72
Molecular Weight
302.322
Molecule Formula
C17H18O5
Num Macro Chains
0
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
105.747
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.204
Admet Ext Hepatotoxic
-1.12851
Admet Unknown Alog P98
0
Molecular Surface Area
303.7
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
5
Molecular Polar Surface Area
68.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.211
Admet Ext Ppb Applicability#Md
11.1683
Fda Maximum Daily Dose (Fdamdd)
0.937
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.4149
Admet Ext Ppb Applicability#Mdpvalue
0.400285
Molecular Fractional Polar Surface Area
0.224
Admet Ext Hepatotoxic Applicability#Md
9.13661
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000112
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.389365
Quantitative Estimate Of Drug Likeness（Qed）
0.912