Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 1Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32925
- Core Entity Id
- 39791
- Source Entity Count
- 1
- Preferred Name
- Scutellarein
- Name En
- Pubchem Id
- 5281697
- Smiles Canonical
- O=C1C[C@H](c2ccc(O)cc2)Oc2cc(O)c(O)c(O)c21
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- JVXZRQGOGOXCEC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
- Isomeric Smiles
- C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
- Cas Id
- 529-53-3
- Ob Score
- 18.9736
- Mol Logp
- 2.2824
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5110
- Polar Surface Area
- 107.2200
- Molecular Volume
- 216.7700
- Alogp
- 2.1310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scutellarein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scutellarein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scutellarein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scutellarein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
半枝莲;木蝴蝶;金露花叶;臭茉莉;木蝴蝶树皮;假连翘叶;韩信草;姊妹树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAN ZHI LIAN;MU HU DIE;JIA LIAN QIAO YE;CHOU MO LI;MU HU DIE SHU PI;JIA LIAN QIAO YE;HAN XIN CAO;ZI MEI SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Barbed SkuIIcap;Indian Trumpetflower;Creeping SkyfIower Leaf;Fragrant Glorybower;Indian Trumpetflower Bark;Creeping Skyflower Leaf;Indian Skullcap;Garden Millingtonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4',5,6,7-Tetrahydroxyflavanone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7-Tetrahydroxyflavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4',5,6,7-tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
4',5,6,7-tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7,4'-Tetrahydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7,4'-Tetrahydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-53-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
529-53-3
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Hydroxyapigenin
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Hydroxyapigenin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCUTELLARTLN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCUTELLARTLN
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4,5,6,7-Tetrahydroxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
529S533
Role
alias
Source
TCMBank
Preferred
No
Name
A829325
Role
alias
Source
TCMBank
Preferred
No
Name
AB0035788
Role
alias
Source
TCMBank
Preferred
No
Name
AC-11200
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYX1
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS000486
Role
alias
Source
TCMBank
Preferred
No
Name
AK198746
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015960467
Role
alias
Source
TCMBank
Preferred
No
Name
AN-45602
Role
alias
Source
TCMBank
Preferred
No
Name
API0004145
Role
alias
Source
TCMBank
Preferred
No
Name
AS-19541
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM23411
Role
alias
Source
TCMBank
Preferred
No
Name
BG01578503
Role
alias
Source
TCMBank
Preferred
No
Name
C10184
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:9062
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL55415
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5596
Role
alias
Source
TCMBank
Preferred
No
Name
D00LMG
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID40200946
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0674545
Role
alias
Source
TCMBank
Preferred
No
Name
Flavonoid
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0752
Role
alias
Source
TCMBank
Preferred
No
Name
Isocarthamidin
Role
alias
Source
TCMBank
Preferred
No
Name
JVXZRQGOGOXCEC-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000HCF
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111160
Role
alias
Source
TCMBank
Preferred
No
Name
LS-39816
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017692
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-724-680
Role
alias
Source
TCMBank
Preferred
No
Name
N2093
Role
alias
Source
TCMBank
Preferred
No
Name
P460GTI853
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100602
Role
alias
Source
TCMBank
Preferred
No
Name
SC-65770
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL142093
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331621
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331621
Role
alias
Source
TCMBank
Preferred
No
Name
Scutellarein, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-P460GTI853
Role
alias
Source
TCMBank
Preferred
No
Name
Y0183
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC00899075
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5842416
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
半枝莲;木蝴蝶;金露花叶;臭茉莉;木蝴蝶树皮;假连翘叶;韩信草;姊妹树BAN ZHI LIAN;MU HU DIE;JIA LIAN QIAO YE;CHOU MO LI;MU HU DIE SHU PI;JIA LIAN QIAO YE;HAN XIN CAO;ZI MEI SHUBarbed SkuIIcap;Indian Trumpetflower;Creeping SkyfIower Leaf;Fragrant Glorybower;Indian Trumpetflower Bark;Creeping Skyflower Leaf;Indian Skullcap;Garden Millingtonia4',5,6,7-Tetrahydroxyflavanone4',5,6,7-tetrahydroxyflavone5,6,7,4'-Tetrahydroxyflavone5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one529-53-36-HydroxyapigeninSCUTELLARTLN2-(4-hydroxyphenyl)-5,6,7-tris(oxidanyl)chromen-4-one4,5,6,7-Tetrahydroxyflavone4H-1-Benzopyran-4-one, 5,6,7-trihydroxy-2-(4-hydroxyphenyl)-5,6,7-trihydroxy-2-(4-hydroxyphenyl)-1-benzopyran-4-one5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4-chromenone5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromone529S533A829325AB0035788AC-11200AC1NQYX1AIDS000486AK198746AKOS015960467AN-45602API0004145AS-19541BDBM23411BG01578503C10184CHEBI:9062CHEMBL55415CS-5596D00LMGDTXSID40200946FT-0674545FlavonoidHY-N0752IsocarthamidinJVXZRQGOGOXCEC-UHFFFAOYSA-NKS-00000HCFLMPK12111160LS-39816MFCD00017692MolPort-003-724-680N2093P460GTI853Q-100602SC-65770SCHEMBL142093ST50331621ST5331621Scutellarein, >=98% (HPLC)UNII-P460GTI853Y0183ZINC00899075ZINC5842416
Cross References
Trusted external identifiers retained for this final record.
Cas
529-53-3
Hit
C0394
Herb
HBIN043527HBIN009978
Npass
NPC130230
Tcmid
19567
Tcmsp
MOL002737
Sym Map
SMIT00166
Tcm Id
114979251361113612136131361413615136161361713618
Pub Chem
5281697
Tcmbank
TCMBANKIN051508TCMBANKIN058226
Itcmdb Generated
ITX-INGREDIENT-516652729D06
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.43993
Jx
1.95605
Jy
2.05218
Bic
0.70104
Cic
0.95238
Phi
3.32264
Sic
0.78317
Log D
2.014
Sc 0
21
Sc 1
23
Sc 2
34
Type
Blood ingredients,Other ingredients
Alog P
2.131
Chi 0
15.1459
Chi 1
9.96923
Chi 2
9.49736
In Ch I
InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
Mol Wt
286.239
Pmi X
97.7643
Cas Id
529-53-3
Energy
37.83
Sc 3 C
9
Sc 3 P
46
Smiles
c1(O[H])c(O[H])c(C(=O)C([H])([H])[C@]([H])(c2c([H])c([H])c(O[H])c([H])c2[H])O3)c3c([H])c1O[H]
Zagreb
114
Chi 3 C
1.75609
Chi 3 P
8.21717
Chi V 0
10.7766
Chi V 1
6.23757
Chi V 2
4.79136
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
72.123
Chi 3 Ch
0
Dipole X
2.4211
Dipole Y
-1.5201
Dipole Z
-0.29285
Iac Mean
1.49491
In Ch Ikey
JVXZRQGOGOXCEC-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.9736113318.974
Suppress
0
Tcm Name
半枝莲;木蝴蝶;金露花叶;臭茉莉;木蝴蝶树皮;假连翘叶;韩信草;姊妹树
Chi V 3 C
0.62404
Chi V 3 P
3.40166
Es Sum D O
12.138
Es Sum T N
0
E Adj Equ
292.766
E Adj Mag
413.947
Hba Count
2
Hbd Count
4
Iac Total
49.3323
Jurs Rasa
0.50383
Jurs Rncg
0.16024
Jurs Rncs
8.44755
Jurs Rpcg
0.18707
Jurs Rpcs
1.31029
Jurs Rpsa
0.49616
Jurs Sasa
449.174
Jurs Tasa
226.31
Jurs Tpsa
222.864
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
78.5206
Shadow Xz
44.5729
Shadow Yz
25.4429
Shadow Nu
3.73881
Tcm Name2
BAN ZHI LIAN;MU HU DIE;JIA LIAN QIAO YE;CHOU MO LI;MU HU DIE SHU PI;JIA LIAN QIAO YE;HAN XIN CAO;ZI MEI SHU
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7609.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.8737
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
37.969
Es Sum Ss O
5.611
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.8731
Kappa 2 Am
5.02955
Kappa 3 Am
2.3513
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
7.292
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.337
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.401
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
-227.453
Jurs Dpsa 3
89.3503
Jurs Fnsa 1
0.75319
Jurs Fnsa 2
-1.69643
Jurs Fnsa 3
-0.18244
Jurs Fpsa 1
0.2468
Jurs Fpsa 2
0.22523
Jurs Fpsa 3
0.01648
Jurs Pnsa 1
338.314
Jurs Pnsa 2
-761.988
Jurs Pnsa 3
-81.947
Jurs Ppsa 1
110.861
Jurs Ppsa 3
7.40332
Jurs Wnsa 1
151.962
Jurs Wnsa 2
-342.265
Jurs Wnsa 3
-36.8085
Jurs Wpsa 1
49.7957
Jurs Wpsa 3
3.32538
Num Pi Bonds
0
Tcm Name En
Barbed SkuIIcap;Indian Trumpetflower;Creeping SkyfIower Leaf;Fragrant Glorybower;Indian Trumpetflower Bark;Creeping Skyflower Leaf;Indian Skullcap;Garden Millingtonia
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
-0.019
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.59
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
2.131
Admet Ext Ppb
-6.03862
Drug Likeness
0.511
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
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 Hacceptors
6
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
2.96613
Shadow Xyfrac
0.59614
Shadow Xzfrac
0.746
Shadow Yzfrac
0.72222
Strain Energy
35.17
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
288.063
Molecular Sasa
447.351
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.9463
Shadow Ylength
8.81244
Shadow Zlength
3.99759
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Molecular Savol
399.196
Molecule Weight
286.25
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.735342
Admet Solubility
-2.821
Canonical Smiles
C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O)O
Herb Alias Names
529-53-36-Hydroxyapigenin5,6,7,4'-Tetrahydroxyflavone5,6,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one4',5,6,7-tetrahydroxyflavone5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one4',5,6,7-TetrahydroxyflavanoneSCUTELLARTLN5,6,7-Trihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Minimized Energy
2.66
Molecular Volume
216.77
Molecular Weight
288.252
Molecule Formula
C15H10O6
Num Macro Chains
0
Molecular Formula
C15H12O6
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
-1.616
Admet Ext Hepatotoxic
-3.25893
Admet Unknown Alog P98
0
Molecular Surface Area
262.01
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
0.428
Admet Ext Ppb Applicability#Md
11.131
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.6083
Admet Ext Ppb Applicability#Mdpvalue
0.419106
Molecular Fractional Polar Surface Area
0.409
Admet Ext Hepatotoxic Applicability#Md
10.5654
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.022491