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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 51737
- Core Entity Id
- 94748
- Source Entity Count
- 1
- Preferred Name
- Flavanone
- Name En
- Pubchem Id
- 689010
- Smiles Canonical
- O=C1C[C@H](c2ccccc2)Oc2ccccc21
- Molecular Formula
- C15H12O2
- Molecular Weight
- 224.2550
- Inchikey
- ZONYXWQDUYMKFB-OAHLLOKOSA-N
- Inchi
- InChI=1S/C15H12O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-9,15H,10H2/t15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.0990
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 26.3000
- Molecular Volume
- 180.0700
- Alogp
- 3.0990
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Flavanone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Flavanone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
苦蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora flavescens
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.清热燥湿药(10-10)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and dampness-drying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
苦蔘Sophora flavescens2.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT23949
Tcmbank
TCMBANKIN040989
Etcm Ingredient
flavanone
Itcmdb Generated
ITX-INGREDIENT-7E27A2F23641ITX-INGREDIENT-950C2F25EB36ITX-INGREDIENT-A61FC32C7870
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.8163
Jx
1.92552
Jy
1.98237
Bic
0.59915
Cic
1.27115
Phi
2.49849
Sic
0.68901
Log D
3.099
Sc 0
17
Sc 1
19
Sc 2
26
Type
Other ingredients
Alog P
3.099
Chi 0
11.6649
Chi 1
8.34333
Chi 2
7.31524
Pmi X
64.7371
Energy
36.8
Sc 3 C
5
Sc 3 P
35
Smiles
c1([H])c([H])c(O[C@@]([H])(c2c([H])c([H])c([H])c([H])c2[H])C([H])([H])C3=O)c3c([H])c1[H]
Zagreb
90
37 Flag
37
Chi 3 C
0.87178
Chi 3 P
6.2953
Chi V 0
9.2971
Chi V 1
5.68246
Chi V 2
4.14063
C Count
15
Kappa 1
12.0554
Kappa 2
5.32544
Kappa 3
2.55999
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v2
Alog P Mr
65.347
Chi 3 Ch
0
Dipole X
0.0727
Dipole Y
2.7385
Dipole Z
-0.31159
Iac Mean
1.28477
Is Chiral
0
Suppress
0
Tcm Name
苦蔘
Admet Bbb
0.389
Chi V 3 C
0.38282
Chi V 3 P
2.99884
Es Sum D O
11.989
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
2
Hbd Count
0
Iac Total
37.2585
Jurs Rasa
0.86699
Jurs Rncg
0.2933
Jurs Rncs
2.57699
Jurs Rpcg
0.38091
Jurs Rpcs
2.668
Jurs Rpsa
0.133
Jurs Sasa
394.744
Jurs Tasa
342.243
Jurs Tpsa
52.5016
Num Atoms
17
Num Bonds
19
Num Rings
3
Shadow Xy
65.2638
Shadow Xz
37.9924
Shadow Yz
23.1118
Shadow Nu
3.15213
V Adj Equ
162.275
V Adj Mag
199.421
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
2.75713
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
0
Es Sum Ss O
5.867
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.2385
Kappa 2 Am
4.14851
Kappa 3 Am
1.8743
Num Chains
2
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
17.288
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.437
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.153
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
-289.439
Jurs Dpsa 3
35.8341
Jurs Fnsa 1
0.86661
Jurs Fnsa 2
-0.9955
Jurs Fnsa 3
-0.08067
Jurs Fpsa 1
0.13338
Jurs Fpsa 2
0.05881
Jurs Fpsa 3
0.01011
Jurs Pnsa 1
342.092
Jurs Pnsa 2
-392.966
Jurs Pnsa 3
-31.8429
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
3.99116
Jurs Wnsa 1
135.039
Jurs Wnsa 2
-155.121
Jurs Wnsa 3
-12.5698
Jurs Wpsa 1
20.7844
Jurs Wpsa 3
1.57548
Num Pi Bonds
0
Tcm Name En
Sophora flavescens
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
26.23
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
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.417
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.155
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
3.099
Admet Ext Ppb
4.20779
Es Count Aa Ch
9
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
12
Num Ring Bonds
17
Organic Count
17
Rad Of Gyration
2.90406
Shadow Xyfrac
0.65396
Shadow Xzfrac
0.76269
Shadow Yzfrac
0.73
Strain Energy
32.66
Es Count Ss Ch2
1
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
224.084
Molecular Sasa
408.809
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.5307
Shadow Ylength
7.96418
Shadow Zlength
3.97529
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
1
Molecular Savol
362.667
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
2.60191
Admet Solubility
-4.294
Minimized Energy
4.14
Molecular Weight
224.080
Molecular Volume
180.07
Molecular Weight
224.255
Num Macro Chains
0
Molecular Formula
C15H12O2
Molecular Formula
C15H12O2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
17
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.617
Admet Ext Hepatotoxic
-6.87251
Admet Unknown Alog P98
0
Molecular Surface Area
216.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.121
Admet Ext Ppb Applicability#Md
8.95441
Fda Maximum Daily Dose (Fdamdd)
0.661
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2565
Admet Ext Ppb Applicability#Mdpvalue
0.997339
Molecular Fractional Polar Surface Area
0.121
Admet Ext Hepatotoxic Applicability#Md
9.93455
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01359
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.10344
Quantitative Estimate Of Drug Likeness（Qed）
0.742