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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48655
- Core Entity Id
- 91666
- Source Entity Count
- 1
- Preferred Name
- 2',4',7-trihydroxy-6,8-bis(3-methyl-2-butenyl)flavanone
- Name En
- Pubchem Id
- 163038554
- Smiles Canonical
- CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)O[C@@H](c1ccc(O)cc1O)CC2=O
- Molecular Formula
- C25H28O5
- Molecular Weight
- 408.4870
- Inchikey
- KKTGOPZGAOCPHN-HSZRJFAPSA-N
- Inchi
- InChI=1S/C25H28O5/c1-14(2)5-7-16-11-20-22(28)13-23(18-10-8-17(26)12-21(18)27)30-25(20)19(24(16)29)9-6-15(3)4/h5-6,8,10-12,23,26-27,29H,7,9,13H2,1-4H3/t23-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 6.0870
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 5
- Drug Likeness
- Polar Surface Area
- 86.9900
- Molecular Volume
- 348.4800
- Alogp
- 6.0870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2',4',7-trihydroxy-6,8-bis(3-methyl-2-butenyl)flavanone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2',4',7-trihydroxy-6,8-bis(3-methyl-2-butenyl)flavanone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
山豆根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sophora tonkinensis
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
山豆根Sophora tonkinensis2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN029169
Etcm Ingredient
2',4',7-trihydroxy-6,8-bis(3-methyl-2-butenyl)flavanone
Itcmdb Generated
ITX-INGREDIENT-104E668221CFITX-INGREDIENT-83797FD7F5DE
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.65184
Jx
2.05945
Jy
2.12493
Bic
0.68162
Cic
1.25504
Phi
6.68234
Sic
0.74422
Log D
6.082
Sc 0
30
Sc 1
32
Sc 2
46
Alog P
6.087
Chi 0
21.9993
Chi 1
14.1676
Chi 2
13.557
Pmi X
317.035
Energy
44.08
Sc 3 C
12
Sc 3 P
59
Smiles
[C@]1([H])(c2c([H])c([H])c(O[H])c([H])c2O[H])Oc(c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c(O[H])c(C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3[H])c3C(=O)C1([H])[H]
Zagreb
156
37 Flag
37
Chi 3 C
2.64669
Chi 3 P
10.3696
Chi V 0
17.8209
Chi V 1
10.0316
Chi V 2
8.18764
C Count
25
Kappa 1
24.6387
Kappa 2
10.7448
Kappa 3
6.08101
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
118.915
Chi 3 Ch
0
Dipole X
-5.42828
Dipole Y
-5.57755
Dipole Z
-0.2
Iac Mean
1.33536
Is Chiral
0
Tcm Name
山豆根
Chi V 3 C
1.32482
Chi V 3 P
5.16416
Es Sum D O
13.015
Es Sum T N
0
E Adj Equ
446.411
E Adj Mag
600.168
Hba Count
2
Hbd Count
3
Iac Total
77.4509
Jurs Rasa
0.77679
Jurs Rncg
0.15273
Jurs Rncs
7.888
Jurs Rpcg
0.23522
Jurs Rpcs
1.64757
Jurs Rpsa
0.2232
Jurs Sasa
634.602
Jurs Tasa
492.955
Jurs Tpsa
141.647
Num Atoms
30
Num Bonds
32
Num Rings
3
Shadow Xy
121.478
Shadow Xz
56.761
Shadow Yz
37.7054
Shadow Nu
4.61098
V Adj Equ
333.051
V Adj Mag
384
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/山豆根/Structures/2',4',7-trihydroxy-6,8-bis(3-methyl-2-butenyl)flavanone.mol2
Chi V 3 Ch
0
Dipole Mag
7.78557
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
30.755
Es Sum Ss O
6.166
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
22.1228
Kappa 2 Am
9.06171
Kappa 3 Am
4.9613
Num Chains
9
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
5.933
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.435
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.993
Es Sum Dss C
2.112
Es Sum S Ch3
7.921
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-472.297
Jurs Dpsa 3
70.091
Jurs Fnsa 1
0.87212
Jurs Fnsa 2
-2.06031
Jurs Fnsa 3
-0.10153
Jurs Fpsa 1
0.12787
Jurs Fpsa 2
0.09133
Jurs Fpsa 3
0.00892
Jurs Pnsa 1
553.449
Jurs Pnsa 2
-1307.47
Jurs Pnsa 3
-64.4263
Jurs Ppsa 1
81.1528
Jurs Ppsa 3
5.66478
Jurs Wnsa 1
351.22
Jurs Wnsa 2
-829.726
Jurs Wnsa 3
-40.8851
Jurs Wpsa 1
51.4997
Jurs Wpsa 3
3.59488
Num Pi Bonds
0
Tcm Name En
Sophora tonkinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
88.677
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
3
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.027
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.696
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
3
Admet Alog P98
6.087
Admet Ext Ppb
1.68069
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
2
Es Count Dss C
3
Es Count S Ch3
4
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
28
Num Ring Bonds
17
Organic Count
30
Rad Of Gyration
3.40035
Shadow Xyfrac
0.52073
Shadow Xzfrac
0.75729
Shadow Yzfrac
0.74527
Strain Energy
38.6
Es Count Ss Ch2
3
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
408.194
Molecular Sasa
646.952
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.5904
Shadow Ylength
12.5485
Shadow Zlength
4.03176
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Molecular Savol
566.454
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
1.93917
Admet Solubility
-5.979
Minimized Energy
5.48
Molecular Weight
408.190
Molecular Volume
348.48
Molecular Weight
408.487
Num Macro Chains
0
Molecular Formula
C25H28O5
Molecular Formula
C25H28O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
30
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
156.026
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-5.418
Admet Ext Hepatotoxic
-0.215388
Admet Unknown Alog P98
0
Molecular Surface Area
433.09
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
86.99
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.241
Admet Ext Ppb Applicability#Md
12.0781
Fda Maximum Daily Dose (Fdamdd)
0.947
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.4275
Admet Ext Ppb Applicability#Mdpvalue
0.07929
Molecular Fractional Polar Surface Area
0.2
Admet Ext Hepatotoxic Applicability#Md
12.7331
Admet Ext Cyp2 D6 Applicability#Mdpvalue
9e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
6e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.567