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Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6611
- Core Entity Id
- 10527
- Source Entity Count
- 1
- Preferred Name
- 5,7,2',6'-tetrahydroxyflavone
- Name En
- Pubchem Id
- 5321865
- Smiles Canonical
- O=c1cc(-c2c(O)cccc2O)oc2cc(O)cc(O)c12
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- WJXXUIYFPVIHDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-6,16-19H
- Isomeric Smiles
- C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 82475-00-1
- Ob Score
- 37.0130
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- 107.2200
- Molecular Volume
- 199.6200
- Alogp
- 2.1680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5, 7, 2', 6'-tetrahydroxyflavone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5, 7, 2', 6'-tetrahydroxyflavone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5,7,2',6'-Tetrahydroxyflavone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5,7,2',6'-tetrahydroxyflavone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5,7,2',6'-tetrahydroxyflavone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Scutellaria baicalensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2',5,6',7-tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2',5,6',7-tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
82475-00-1
Role
alias
Source
HERB_v2
Preferred
No
Name
82475-00-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40231750
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40231750
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9434
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N9434
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110134
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12110134
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8158889
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8158889
Role
alias
Source
HERB_v2
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
Name
店黄芩
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DIAN HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yunnan Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
DIAN HUANG QIN-滇黄芩
Role
alias
Source
TCMBank
Preferred
No
Name
HUANG QIN-黄苓
Role
alias
Source
TCMBank
Preferred
No
Name
2,5,6,7-Tetrahydroxyflavone/ 5,7,2,6-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4 h -1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NT0WY
Role
alias
Source
TCMBank
Preferred
No
Name
AK582765
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030552865
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3E8863
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5, 7, 2', 6'-tetrahydroxyflavone黄芩Scutellaria baicalensis2',5,6',7-tetrahydroxyflavone2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-one2-(2,6-dihydroxyphenyl)-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-82475-00-1DTXSID40231750HY-N9434LMPK12110134SCHEMBL81588892.清热药(64-64)heat-clearing medicinal2.清热燥湿药(10-10)heat-clearing and dampness-drying medicinal店黄芩DIAN HUANG QINYunnan SkullcapDIAN HUANG QIN-滇黄芩HUANG QIN-黄苓2,5,6,7-Tetrahydroxyflavone/ 5,7,2,6-Tetrahydroxyflavone2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4 h -1-benzopyran-4-one2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4-chromenone2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-chromen-4-one2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-chromoneAC1NT0WYAK582765AKOS030552865CTK3E8863
Cross References
Trusted external identifiers retained for this final record.
Cas
82475-00-1
Herb
HBIN011166HBIN003670
Tcmid
21098
Tcmsp
MOL002925
Sym Map
SMIT01037
Tcm Id
9079
Pub Chem
5321865
Tcmbank
TCMBANKIN027542TCMBANKIN054414TCMBANKIN058105
Etcm Ingredient
5, 7, 2', 6'-tetrahydroxyflavone
Itcmdb Generated
ITX-INGREDIENT-A118E1D5936DITX-INGREDIENT-B5ECFE2516FBITX-INGREDIENT-3E196E3846F9
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
2.07759
Jy
2.18079
Bic
0.70631
Cic
0.89308
Phi
3.16908
Sic
0.79667
Log D
1.537
Sc 0
21
Sc 1
23
Sc 2
34
Type
Other ingredients
Alog P
2.168
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.56288
In Ch I
InChI=1S/C15H10O6/c16-7-4-10(19)15-11(20)6-13(21-12(15)5-7)14-8(17)2-1-3-9(14)18/h1-6,16-19H
Mol Wt
286.2389999999999
Pmi X
123.001
Cas Id
82475-00-1
Energy
35.51
Sc 3 C
9
Sc 3 P
46
Smiles
C1(c2c(O[H])c([H])c([H])c([H])c2O[H])=C([H])C(c3c(O1)c([H])c(O[H])c([H])c3O[H])=O
Zagreb
114
37 Flag
37
Chi 3 C
1.78703
Chi 3 P
7.79515
Chi V 0
10.5695
Chi V 1
5.98286
Chi V 2
4.48419
C Count
15
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.2824
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
1.59794
Dipole Y
-0.11492
Dipole Z
-0.00023
Iac Mean
1.49186
In Ch Ikey
WJXXUIYFPVIHDH-UHFFFAOYSA-N
Is Chiral
0
Ob Score
37.01337.01348688
Suppress
0
Tcm Name
黄芩
Chi V 3 C
0.56996
Chi V 3 P
3.06149
Es Sum D O
12.062
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.51992
Jurs Rncg
0.16709
Jurs Rncs
8.84452
Jurs Rpcg
0.21759
Jurs Rpcs
1.5241
Jurs Rpsa
0.48007
Jurs Sasa
433.878
Jurs Tasa
225.585
Jurs Tpsa
208.292
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.8219
Shadow Xz
35.9737
Shadow Yz
22.8102
Shadow Nu
3.76878
Tcm Name2
DIAN HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄芩/structure/5, 7, 2', 6'-tetrahydroxyflavone .mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
1.60207
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
38.728
Es Sum Ss O
5.411
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6247
Kappa 2 Am
4.88456
Kappa 3 Am
2.26884
Num Hdonors
4
Num Chains
6
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
6.288
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.402
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.049
Es Sum Dss C
-0.64
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
-289.445
Jurs Dpsa 3
82.2475
Jurs Fnsa 1
0.83355
Jurs Fnsa 2
-1.79946
Jurs Fnsa 3
-0.17569
Jurs Fpsa 1
0.16644
Jurs Fpsa 2
0.14785
Jurs Fpsa 3
0.01387
Jurs Pnsa 1
361.661
Jurs Pnsa 2
-780.744
Jurs Pnsa 3
-76.2262
Jurs Ppsa 1
72.2163
Jurs Ppsa 3
6.02139
Jurs Wnsa 1
156.917
Jurs Wnsa 2
-338.747
Jurs Wnsa 3
-33.0728
Jurs Wpsa 1
31.3331
Jurs Wpsa 3
2.61254
Num Pi Bonds
0
Tcm Name En
Scutellaria baicalensis
Level1 Name
2.清热药(64-64)
Level2 Name
2.清热燥湿药(10-10)
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
2.168
Admet Ext Ppb
-2.01491
Drug Likeness
0.546
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
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.82668
Shadow Xyfrac
0.70876
Shadow Xzfrac
0.82564
Shadow Yzfrac
0.78294
Strain Energy
35.53
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.048
Molecular Sasa
443.047
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8144
Shadow Ylength
8.56843
Shadow Zlength
3.40013
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and dampness-drying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
397.894
Molecule Weight
286.25
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.83097
Admet Solubility
-2.837
Canonical Smiles
C1=CC(=C(C(=C1)O)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
82475-00-12',5,6',7-tetrahydroxyflavone2-(2,6-dihydroxyphenyl)-5,7-dihydroxychromen-4-one4H-1-Benzopyran-4-one, 2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-2-(2,6-dihydroxyphenyl)-5,7-dihydroxy-4H-chromen-4-oneSCHEMBL8158889DTXSID40231750HY-N9434LMPK12110134
Minimized Energy
-0.02
Molecular Weight
286.050
Molecular Volume
199.62
Molecular Weight
286.236
Molecule Formula
C15H10O6
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.774
Admet Ext Hepatotoxic
1.62085
Admet Unknown Alog P98
0
Molecular Surface Area
257.79
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.432
Admet Ext Ppb Applicability#Md
10.9627
Fda Maximum Daily Dose (Fdamdd)
0.285
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.3177
Admet Ext Ppb Applicability#Mdpvalue
0.506268
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
10.0348
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.072054
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083464
Quantitative Estimate Of Drug Likeness（Qed）
0.546