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Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 44659
- Core Entity Id
- 87670
- Source Entity Count
- 1
- Preferred Name
- 5,7-dihydroxychromone-7-O-beta-D-glucopyranoside
- Name En
- Pubchem Id
- 44583907
- Smiles Canonical
- O=c1ccoc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12
- Molecular Formula
- C15H16O9
- Molecular Weight
- 340.2820
- Inchikey
- IMVRWUJCOBUHCO-TVKJYDDYSA-N
- Inchi
- InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-6-3-8(18)11-7(17)1-2-22-9(11)4-6/h1-4,10,12-16,18-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- -1.0260
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 145.9100
- Molecular Volume
- 247.9800
- Alogp
- -1.0260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5,7-dihydroxychromone-7-O-beta-D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7-dihydroxychromone-7-O-beta-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN015842
Etcm Ingredient
5,7-dihydroxychromone-7-O-beta-D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-405C7799C962ITX-INGREDIENT-E2BAA04E79EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.93872
Jx
1.73562
Jy
1.86949
Bic
0.79502
Cic
0.64624
Phi
4.76251
Sic
0.85905
Log D
-1.044
Sc 0
24
Sc 1
26
Sc 2
38
Alog P
-1.026
Chi 0
17.4304
Chi 1
11.4179
Chi 2
10.5375
Pmi X
166.657
Energy
20.91
Sc 3 C
10
Sc 3 P
52
Smiles
C1([H])=C([H])C(c2c(O1)c([H])c(O[C@]3([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])c([H])c2O[H])=O
Zagreb
128
37 Flag
37
Chi 3 C
1.86399
Chi 3 P
9.34583
Chi V 0
12.2723
Chi V 1
7.1379
Chi V 2
5.41551
C Count
15
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.75887
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
77.182
Chi 3 Ch
0
Dipole X
2.06567
Dipole Y
-6.13643
Dipole Z
-0.4857
Iac Mean
1.54361
Is Chiral
0
Tcm Name
骨碎补
Chi V 3 C
0.72292
Chi V 3 P
3.81638
Es Sum D O
11.699
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
5
Iac Total
61.7444
Jurs Rasa
0.44462
Jurs Rncg
0.12398
Jurs Rncs
4.80904
Jurs Rpcg
0.14387
Jurs Rpcs
1.04248
Jurs Rpsa
0.55537
Jurs Sasa
486.174
Jurs Tasa
216.166
Jurs Tpsa
270.008
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
88.3827
Shadow Xz
47.7288
Shadow Yz
31.3467
Shadow Nu
3.07284
Tcm Name2
Drynaria fortumei
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/15.祛风湿药(23-26)/3.祛风湿强筋骨药(5-5)/骨碎补/Drynaria fortumei/structure/5,7-dihydroxychromone-7-O-beta-D-glucopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
6.49296
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
48.467
Es Sum Ss O
15.712
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.1434
Kappa 2 Am
6.66731
Kappa 3 Am
3.14697
Num Chains
7
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
2.429
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.361
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.307
Es Sum Dss C
-0.437
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
-109.393
Jurs Dpsa 3
111.876
Jurs Fnsa 1
0.6125
Jurs Fnsa 2
-1.94417
Jurs Fnsa 3
-0.2018
Jurs Fpsa 1
0.38749
Jurs Fpsa 2
0.51883
Jurs Fpsa 3
0.02831
Jurs Pnsa 1
297.784
Jurs Pnsa 2
-945.203
Jurs Pnsa 3
-98.1094
Jurs Ppsa 1
188.39
Jurs Ppsa 3
13.7665
Jurs Wnsa 1
144.775
Jurs Wnsa 2
-459.533
Jurs Wnsa 3
-47.6983
Jurs Wpsa 1
91.5906
Jurs Wpsa 3
6.69294
Num Pi Bonds
0
Tcm Name En
GU SUI BU
Level1 Name
15.祛风湿药(23-26)
Level2 Name
3.祛风湿强筋骨药(5-5)
Admet Psa 2 D
148.168
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.595
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.225
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-1.026
Admet Ext Ppb
-17.9385
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.51355
Shadow Xyfrac
0.68983
Shadow Xzfrac
0.73239
Shadow Yzfrac
0.75181
Strain Energy
23.14
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
340.079
Molecular Sasa
491.658
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.151
Shadow Ylength
9.05387
Shadow Zlength
4.60519
Level1 Name En
wind-dampness dispelling medicinal
Level2 Name En
wind-dampness dispelling and bone(sinew) strengthening medicinal
Admet Bbb Level
4
Molecular Savol
435.348
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.83498
Admet Solubility
-0.955
Minimized Energy
-2.23
Molecular Weight
340.080
Molecular Volume
247.98
Molecular Weight
340.282
Num Macro Chains
0
Molecular Formula
C15H16O9
Molecular Formula
C15H16O9
Num Aromatic Bonds
6
Num Aromatic Rings
1
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
3
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.959
Admet Ext Hepatotoxic
-2.00538
Admet Unknown Alog P98
0
Molecular Surface Area
306.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.486
Admet Ext Ppb Applicability#Md
13.1795
Fda Maximum Daily Dose (Fdamdd)
0.007
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.0895
Admet Ext Ppb Applicability#Mdpvalue
0.002981
Molecular Fractional Polar Surface Area
0.475
Admet Ext Hepatotoxic Applicability#Md
13.466
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.458