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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 11Target: 12Links: 35
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17376
- Core Entity Id
- 22482
- Source Entity Count
- 1
- Preferred Name
- Diosmetin
- Name En
- Pubchem Id
- 5281612
- Smiles Canonical
- COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O
- Molecular Formula
- C16H12O6
- Molecular Weight
- 300.2660
- Inchikey
- MBNGWHIJMBWFHU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- 520-34-3
- Ob Score
- 31.1379
- Mol Logp
- 2.5854
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6720
- Polar Surface Area
- 96.2200
- Molecular Volume
- 216.7700
- Alogp
- 2.3940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Diosmetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Diosmetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Diosmetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Diosmetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
diosmetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
半边莲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lobelia chinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3',5,7-trihydroxy-4'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3',5,7-trihydroxy-4'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methylluteolin
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Methylluteolin
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,3'-Trihydroxy-4'-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,3'-Trihydroxy-4'-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
520-34-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
520-34-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosmetine
Role
alias
Source
HERB_v2
Preferred
No
Name
Diosmetine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Luteolin 4'-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Luteolin 4'-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pillon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pillon
Role
alias
Source
HERB_v2
Preferred
No
Name
Salinigricoflavonol
Role
alias
Source
HERB_v2
Preferred
No
Name
Salinigricoflavonol
Role
alias
Source
itcmdb_public
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
Name
药用蒲公英;白刺花;蒙古山萝卜;绒毛丹参;药用蒲公英
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YAO YONG PU GONG YING; BAI CI HUA; MENG GU SHAN LUO BO; RONG MAO DAN SHEN; YAO YONG PU GONG YING; BAO CI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Officinal Dandel ion ; Vetchleaf Sophora; Narrowleaf Scabious; Tomentose Sage* ; Officinal Dandelion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3',5,7-trihydroxy-4'-methoxy flavone
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7,3'-trihydroxy-4'-methoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-214630
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002653
Role
alias
Source
TCMBank
Preferred
No
Name
C10038
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4630
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006531
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 208-291-8
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001475
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001985
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004553
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_007121
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_001873
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001586
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001985
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00163540-01
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066783.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001735
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331610
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000435
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001638
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_000987
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001113
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001707
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001505
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
半边莲Lobelia chinensis3',5,7-trihydroxy-4'-methoxyflavone4'-Methylluteolin5,7,3'-Trihydroxy-4'-methoxyflavone5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one520-34-3DiosmetineLuteolin 4'-methyl etherPillonSalinigricoflavonol2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal药用蒲公英;白刺花;蒙古山萝卜;绒毛丹参;药用蒲公英YAO YONG PU GONG YING; BAI CI HUA; MENG GU SHAN LUO BO; RONG MAO DAN SHEN; YAO YONG PU GONG YING; BAO CI HUAOfficinal Dandel ion ; Vetchleaf Sophora; Narrowleaf Scabious; Tomentose Sage* ; Officinal Dandelion3',5,7-trihydroxy-4'-methoxy flavone4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-5,7-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-benzopyrone5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromen-4-one5,7-dihydroxy-2-(3-hydroxy-4-methoxy-phenyl)chromone5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-chromenoneAIDS-214630BSPBio_002653C10038CHEBI:4630DivK1c_006531EINECS 208-291-8KBio1_001475KBio2_001985KBio2_004553KBio2_007121KBio3_001873KBioGR_001586KBioSS_001985NCGC00163540-01SDCCGMLS-0066783.P001SPBio_001735ST5331610SpecPlus_000435Spectrum2_001638Spectrum3_000987Spectrum4_001113Spectrum5_001707Spectrum_001505
Cross References
Trusted external identifiers retained for this final record.
Cas
520-34-3
Hit
C0026
Herb
HBIN024184HBIN011202
Npass
NPC52005
Tcmid
217606451
Tcmsp
MOL002881
Sym Map
SMIT05049
Tcm Id
12601126021260312604126051260612607126081260912783127841278512786127871278812789127901279112792127931450015686179381793917940179411794218086219732197421975
Pub Chem
5281612
Tcmbank
TCMBANKIN043709TCMBANKIN055792TCMBANKIN061489
Etcm Ingredient
Diosmetin
Itcmdb Generated
ITX-INGREDIENT-01EEC89B018BITX-INGREDIENT-06475BC31EF3ITX-INGREDIENT-D5E44F1ED95C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
1.96902
Jy
2.07052
Bic
0.75088
Cic
0.70499
Phi
3.61229
Sic
0.84191
Log D
1.763
Sc 0
22
Sc 1
24
Sc 2
35
Type
Blood ingredients,Other ingredients
Alog P
2.394
Chi 0
15.853
Chi 1
10.4904
Chi 2
9.8188
In Ch I
InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
Mol Wt
300.266
Pmi X
112.813
Cas Id
520-34-3
Energy
31.13
Sc 3 C
9
Sc 3 P
47
Smiles
C([H])([H])([H])Oc1c([H])c([H])c(C2=C([H])C(c3c(O2)c([H])c(O[H])c([H])c3O[H])=O)c([H])c1O[H]
Zagreb
118
37 Flag
37
Chi 3 C
1.77355
Chi 3 P
8.19633
Chi V 0
11.5305
Chi V 1
6.36565
Chi V 2
4.69956
C Count
16
Kappa 1
16.8438
Kappa 2
6.85714
Kappa 3
3.44047
Mol Log P
2.585400000000002
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
78.591
Chi 3 Ch
0
Dipole X
-0.74506
Dipole Y
0.50478
Dipole Z
0.0004
Iac Mean
1.48365
In Ch Ikey
MBNGWHIJMBWFHU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
31.1379487931.138
Suppress
0
Tcm Name
半边莲
Admet Bbb
-0.959
Chi V 3 C
0.58517
Chi V 3 P
3.25799
Es Sum D O
12.124
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
3
Iac Total
50.4444
Jurs Rasa
0.56436
Jurs Rncg
0.17002
Jurs Rncs
8.96294
Jurs Rpcg
0.21306
Jurs Rpcs
1.49238
Jurs Rpsa
0.43563
Jurs Sasa
470.757
Jurs Tasa
265.679
Jurs Tpsa
205.078
Num Atoms
22
Num Bonds
24
Num Rings
3
Shadow Xy
83.0863
Shadow Xz
40.8089
Shadow Yz
23.2538
Shadow Nu
4.23947
Tcm Name2
YAO YONG PU GONG YING; BAI CI HUA; MENG GU SHAN LUO BO; RONG MAO DAN SHEN; YAO YONG PU GONG YING; BAO CI HUA
V Adj Equ
225.723
V Adj Mag
268.078
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/diosmetin.mol2
Reference
6, 561, 602, 658, 660
Chi V 3 Ch
0
Dipole Mag
0.89994
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
29.026
Es Sum Ss O
10.499
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.5816
Kappa 2 Am
5.45006
Kappa 3 Am
2.60172
Num Hdonors
3
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
6.854
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.12
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.208
Es Sum Dss C
-0.26
Es Sum S Ch3
1.427
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-184.306
Jurs Dpsa 3
81.5652
Jurs Fnsa 1
0.69575
Jurs Fnsa 2
-1.47614
Jurs Fnsa 3
-0.15446
Jurs Fpsa 1
0.30424
Jurs Fpsa 2
0.27599
Jurs Fpsa 3
0.0188
Jurs Pnsa 1
327.532
Jurs Pnsa 2
-694.9
Jurs Pnsa 3
-72.7128
Jurs Ppsa 1
143.225
Jurs Ppsa 3
8.85238
Jurs Wnsa 1
154.188
Jurs Wnsa 2
-327.129
Jurs Wnsa 3
-34.23
Jurs Wpsa 1
67.4241
Jurs Wpsa 3
4.16731
Num Pi Bonds
0
Tcm Name En
Lobelia chinensis
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
97.607
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
2
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
3
Admet Alog P98
2.394
Admet Ext Ppb
-0.549794
Drug Likeness
0.672
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
1
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
22
Rad Of Gyration
3.19586
Shadow Xyfrac
0.66189
Shadow Xzfrac
0.83257
Shadow Yzfrac
0.78535
Strain Energy
33.36
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
300.063
Molecular Sasa
469.597
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4153
Shadow Ylength
8.70801
Shadow Zlength
3.40024
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Molecular Savol
419.58
Molecule Weight
300.28
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
1.12942
Admet Solubility
-3.193
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
520-34-35,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-oneLuteolin 4'-methyl ether4'-MethylluteolinSalinigricoflavonolDiosmetinePillon3',5,7-trihydroxy-4'-methoxyflavone5,7,3'-Trihydroxy-4'-methoxyflavone
Minimized Energy
-2.23
Molecular Weight
300.060
Molecular Volume
216.77
Molecular Weight
300.263
Molecule Formula
C16H12O6
Num Macro Chains
0
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Molecular Formula
C16H12O6
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
22
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
162.057
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.399
Admet Ext Hepatotoxic
-0.065771
Admet Unknown Alog P98
0
Molecular Surface Area
281.89
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
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
96.22
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.345
Admet Ext Ppb Applicability#Md
11.228
Fda Maximum Daily Dose (Fdamdd)
0.742
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.673
Admet Ext Ppb Applicability#Mdpvalue
0.370683
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
9.45305
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.005887
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.249539
Quantitative Estimate Of Drug Likeness（Qed）
0.672