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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22986
- Core Entity Id
- 28737
- Source Entity Count
- 1
- Preferred Name
- Isoscutellarein
- Name En
- Pubchem Id
- 5281665
- Smiles Canonical
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- NXHQVROAKYDSNW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4030
- 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
Isoscutellarein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isoscutellarein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isoscutellarein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isoscutellarein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3WAC3UX5SC
Role
alias
Source
HERB_v2
Preferred
No
Name
3WAC3UX5SC
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7,8-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4',5,7,8-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,7,8-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
41440-05-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
41440-05-5
Role
alias
Source
TCMBank
Preferred
No
Name
41440-05-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxyapigenin
Role
alias
Source
TCMBank
Preferred
No
Name
8-Hydroxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQYUJ
Role
alias
Source
TCMBank
Preferred
No
Name
C10097
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:6059
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6059
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6059
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1093284
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4I4833
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20415172
Role
alias
Source
TCMBank
Preferred
No
Name
Isoscutellarein
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111361
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL476215
Role
alias
Source
TCMBank
Preferred
No
Name
黄苓;韩信草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG QIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Indian Skullcap;Baikal Skullcap
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3WAC3UX5SC4',5,7,8-Tetrahydroxyflavone41440-05-54H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-5,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one8-HydroxyapigeninAC1NQYUJC10097CHEBI:6059CHEMBL1093284CTK4I4833DTXSID20415172LMPK12111361SCHEMBL476215黄苓;韩信草HUANG QINIndian Skullcap;Baikal Skullcap
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031230
Npass
NPC296197
Tcmid
11700
Sym Map
SMIT16082
Pub Chem
5281665
Tcmbank
TCMBANKIN022529TCMBANKIN056261
Itcmdb Generated
ITX-INGREDIENT-A73AED90A8BC
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.53517
Jx
2.04319
Jy
2.14424
Bic
0.71357
Cic
0.85714
Phi
3.16908
Sic
0.80485
Log D
1.742
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
9.5193
In Ch I
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)12-6-10(18)13-9(17)5-11(19)14(20)15(13)21-12/h1-6,16-17,19-20H
Mol Wt
286.239
Pmi X
117.825
Energy
30.33
Sc 3 C
9
Sc 3 P
46
Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
Zagreb
114
Chi 3 C
1.76875
Chi 3 P
8.10163
Chi V 0
10.5695
Chi V 1
5.98286
Chi V 2
4.48932
Kappa 1
15.879
Kappa 2
6.24567
Kappa 3
3.06238
Mol Log P
2.282400000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.822
Chi 3 Ch
0
Dipole X
-3.9941
Dipole Y
-2.75252
Dipole Z
-0.00022
Iac Mean
1.49186
In Ch Ikey
NXHQVROAKYDSNW-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
黄苓;韩信草
Chi V 3 C
0.57425
Chi V 3 P
3.08676
Es Sum D O
12.061
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
0.49947
Jurs Rncg
0.16464
Jurs Rncs
8.6439
Jurs Rpcg
0.20896
Jurs Rpcs
1.61503
Jurs Rpsa
0.50052
Jurs Sasa
448.259
Jurs Tasa
223.895
Jurs Tpsa
224.364
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.3638
Shadow Xz
39.1125
Shadow Yz
24.0947
Shadow Nu
4.10655
Tcm Name2
HUANG QIN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/4533.mol2
Reference
900
Chi V 3 Ch
0
Dipole Mag
4.85068
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
38.209
Es Sum Ss O
5.409
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
6.755
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.664
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.157
Es Sum Dss C
-0.431
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
-230.402
Jurs Dpsa 3
88.9732
Jurs Fnsa 1
0.75699
Jurs Fnsa 2
-1.65949
Jurs Fnsa 3
-0.18323
Jurs Fpsa 1
0.243
Jurs Fpsa 2
0.22489
Jurs Fpsa 3
0.01525
Jurs Pnsa 1
339.331
Jurs Pnsa 2
-743.881
Jurs Pnsa 3
-82.1331
Jurs Ppsa 1
108.928
Jurs Ppsa 3
6.84013
Jurs Wnsa 1
152.108
Jurs Wnsa 2
-333.451
Jurs Wnsa 3
-36.8169
Jurs Wpsa 1
48.8281
Jurs Wpsa 3
3.06615
Num Pi Bonds
0
Tcm Name En
Indian Skullcap;Baikal Skullcap
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
-2.76186
Drug Likeness
0.403
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
2.97303
Shadow Xyfrac
0.6238
Shadow Xzfrac
0.8238
Shadow Yzfrac
0.78765
Strain Energy
32.26
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
13.9631
Shadow Ylength
8.99664
Shadow Zlength
3.4002
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
Molecular Savol
397.894
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.35543
Admet Solubility
-2.85
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)O)O
Herb Alias Names
8-Hydroxyapigenin41440-05-54',5,7,8-Tetrahydroxyflavone5,7,8-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one3WAC3UX5SCCHEBI:60595,7,8-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one5,7,8-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one4H-1-Benzopyran-4-one, 5,7,8-trihydroxy-2-(4-hydroxyphenyl)-
Minimized Energy
-1.93
Molecular Volume
199.62
Molecular Weight
286.24 g/mol
Molecule Formula
C15H10O6
Num Macro Chains
0
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
-1.817
Admet Ext Hepatotoxic
0.798287
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
0
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
11.3257
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.42243
Admet Ext Ppb Applicability#Mdpvalue
0.324079
Molecular Fractional Polar Surface Area
0.415
Admet Ext Hepatotoxic Applicability#Md
8.58253
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.61771
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.66647