IngredientID 47192
7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone
C23H26O5
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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47192
- Core Entity Id
- 90203
- Source Entity Count
- 1
- Preferred Name
- 7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone
- Name En
- Pubchem Id
- 163011997
- Smiles Canonical
- CC/C=C(\C)Cc1c(O)cc(OCC)c2c1O[C@@H](c1ccc(O)cc1)CC2=O
- Molecular Formula
- C23H26O5
- Molecular Weight
- 382.4500
- Inchikey
- JDLXYLOPJPTBHP-AUNDYOGISA-N
- Inchi
- InChI=1S/C23H26O5/c1-4-6-14(3)11-17-18(25)12-21(27-5-2)22-19(26)13-20(28-23(17)22)15-7-9-16(24)10-8-15/h6-10,12,20,24-25H,4-5,11,13H2,1-3H3/b14-6+/t20-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.2610
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 75.9800
- Molecular Volume
- 316.2400
- Alogp
- 5.2610
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-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.
Tcmbank
TCMBANKIN024399
Etcm Ingredient
7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone
Itcmdb Generated
ITX-INGREDIENT-B08B660B01A3ITX-INGREDIENT-F48D8807C5CA
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.13753
Jx
2.03291
Jy
2.11352
Bic
0.78841
Cic
0.66981
Phi
6.41639
Sic
0.86066
Log D
5.259
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
5.261
Chi 0
20.2588
Chi 1
13.4391
Chi 2
12.0251
Pmi X
473.772
Energy
46.16
Sc 3 C
10
Sc 3 P
56
Smiles
c1(O[H])c(C([H])([H])\C(\C([H])([H])[H])=C([H])\C([H])([H])C([H])([H])[H])c(O[C@@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])C([H])([H])C3=O)c3c(OC([H])([H])C([H])([H])[H])c1[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.93203
Chi 3 P
9.74326
Chi V 0
16.489
Chi V 1
9.6014
Chi V 2
6.97034
C Count
23
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
5.38903
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
108.79
Chi 3 Ch
0
Dipole X
-6.91539
Dipole Y
0.01785
Dipole Z
0.14906
Iac Mean
1.35001
Is Chiral
0
Tcm Name
苦蔘
Chi V 3 C
0.85578
Chi V 3 P
4.8072
Es Sum D O
13.001
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
3
Hbd Count
2
Iac Total
72.9009
Jurs Rasa
0.78947
Jurs Rncg
0.16179
Jurs Rncs
8.49438
Jurs Rpcg
0.21505
Jurs Rpcs
1.55825
Jurs Rpsa
0.21052
Jurs Sasa
615.839
Jurs Tasa
486.192
Jurs Tpsa
129.647
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
109.615
Shadow Xz
48.3898
Shadow Yz
53.4943
Shadow Nu
3.05904
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/苦蔘/structure/7,4'-dihydroxy-5-methoxy-8-(gamma,gamma-dimethylallyl)-flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
6.91701
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
20.165
Es Sum Ss O
11.847
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4249
Kappa 2 Am
8.79607
Kappa 3 Am
4.41751
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
8.14
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.747
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.087
Es Sum Dss C
1.007
Es Sum S Ch3
5.879
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-413.923
Jurs Dpsa 3
68.1775
Jurs Fnsa 1
0.83606
Jurs Fnsa 2
-1.86509
Jurs Fnsa 3
-0.09911
Jurs Fpsa 1
0.16393
Jurs Fpsa 2
0.13007
Jurs Fpsa 3
0.0116
Jurs Pnsa 1
514.881
Jurs Pnsa 2
-1148.59
Jurs Pnsa 3
-61.0319
Jurs Ppsa 1
100.958
Jurs Ppsa 3
7.14562
Jurs Wnsa 1
317.084
Jurs Wnsa 2
-707.348
Jurs Wnsa 3
-37.5858
Jurs Wpsa 1
62.1739
Jurs Wpsa 3
4.40055
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
76.791
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.936
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.481
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
5.261
Admet Ext Ppb
-1.61351
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
1
Es Count Dss C
2
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
26
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.23168
Shadow Xyfrac
0.4926
Shadow Xzfrac
0.66522
Shadow Yzfrac
0.66358
Strain Energy
42.56
Es Count Ss Ch2
4
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
382.178
Molecular Sasa
618.444
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1701
Shadow Ylength
15.7036
Shadow Zlength
5.13349
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Molecular Savol
540.968
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
2.50078
Admet Solubility
-5.49
Minimized Energy
3.6
Molecular Weight
382.180
Molecular Volume
316.24
Molecular Weight
382.45
Num Macro Chains
0
Molecular Formula
C23H26O5
Molecular Formula
C23H26O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
126.555
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-5.021
Admet Ext Hepatotoxic
-5.4458
Admet Unknown Alog P98
0
Molecular Surface Area
399.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
75.98
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.204
Admet Ext Ppb Applicability#Md
12.1458
Fda Maximum Daily Dose (Fdamdd)
0.680
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9554
Admet Ext Ppb Applicability#Mdpvalue
0.067576
Molecular Fractional Polar Surface Area
0.19
Admet Ext Hepatotoxic Applicability#Md
12.7234
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
7e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.680