Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14365
- Core Entity Id
- 19134
- Source Entity Count
- 1
- Preferred Name
- Chrysoeriol-7-o-glucoside
- Name En
- Pubchem Id
- 11294177
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.4070
- Inchikey
- GAMYVSCDDLXAQW-MIUGBVLSSA-N
- Inchi
- InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
- Cas Id
- 19993-32-9
- Ob Score
- 8.0050
- Mol Logp
- 0.0585
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3020
- Polar Surface Area
- 175.3700
- Molecular Volume
- 336.8200
- Alogp
- 0.4640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysoeriol-7-o-beta-d-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysoeriol-7-o-beta-d-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysoeriol-7-o-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Chrysoeriol-7-o-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
chrysoeriol-7-o-beta-d-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chrysoeriol-7-o-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
chrysoeriol-7-o-glucoside;chrysoeriol 7-o-β-d-glucopyranoside;5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
19993-32-9
Role
alias
Source
HERB_v2
Preferred
No
Name
19993-32-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
7-Glu Chrysoeriol
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Glu Chrysoeriol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS004110689
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS004110689
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoeriol 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoeriol 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysoeriol 7-beta-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoeriol 7-beta-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysoeriol 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysoeriol 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
THERMOPSOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
THERMOPSOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Termopsoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Termopsoside
Role
alias
Source
HERB_v2
Preferred
No
Name
tricin-7-O-beta-D-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
金银花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera confuse
Role
TCM_name2
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.
5-Hydroxy-2-(4-Hydroxy-3-Methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxychromen-4-OneChrysoeriol-7-o-beta-d-glucosidechrysoeriol-7-o-glucoside;chrysoeriol 7-o-β-d-glucopyranoside;5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one19993-32-95-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one5-hydroxy-2-(4-hydroxy-3-methoxy-phenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-chromone5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4-chromenone7-Glu ChrysoeriolAKOS004110689Chrysoeriol 7-O-glucosideChrysoeriol 7-beta-glucosideChrysoeriol 7-glucosideTHERMOPSOSIDETermopsosidetricin-7-O-beta-D-glucoside金银花Lonicera confuse2.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.
Cas
19993-32-9
Herb
HBIN011580HBIN020464HBIN020465HBIN020466
Npass
NPC311830NPC324807
Tcmid
3609
Tcmsp
MOL011580
Sym Map
SMIT12458
Tcm Id
197755726
Pub Chem
1129417713871877
Tcmbank
TCMBANKIN002227TCMBANKIN002896TCMBANKIN020764TCMBANKIN061597TCMBANKIN055089
Etcm Ingredient
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Itcmdb Generated
ITX-INGREDIENT-DF160D83811CITX-INGREDIENT-8AD8C190060C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.24849
Jx
1.54072
Jy
1.64454
Bic
0.77819
Cic
0.79589
Phi
6.69852
Sic
0.84222
Log D
0.092
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
0.464
Chi 0
23.8611
Chi 1
15.7268
Chi 2
14.5568
In Ch I
InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Mol Wt
462.4070000000001
Pmi X
267.113
Cas Id
19993-32-9
Energy
37.05
Sc 3 C
14
Sc 3 P
73
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Zagreb
178
37 Flag
37
Chi 3 C
2.59969
Chi 3 P
12.9856
Chi V 0
17.2825
Chi V 1
9.88567
Chi V 2
7.49219
C Count
22
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
5.40439
Mol Log P
0.05849999999999989
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
111.023
Chi 3 Ch
0
Dipole X
-0.62096
Dipole Y
3.83644
Dipole Z
0.21632
Iac Mean
1.52192
In Ch Ikey
GAMYVSCDDLXAQW-MIUGBVLSSA-NGAMYVSCDDLXAQW-UHFFFAOYSA-N
Is Chiral
0
Ob Score
8.0058.0050306678.005031
Suppress
0
Tcm Name
金银花
Chi V 3 C
0.98865
Chi V 3 P
5.34829
Es Sum D O
12.634
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
6
Iac Total
83.706
Jurs Rasa
0.50007
Jurs Rncg
0.09918
Jurs Rncs
3.80442
Jurs Rpcg
0.11719
Jurs Rpcs
0.87744
Jurs Rpsa
0.49992
Jurs Sasa
651.543
Jurs Tasa
325.819
Jurs Tpsa
325.724
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
123.679
Shadow Xz
63.636
Shadow Yz
34.7322
Shadow Nu
4.34506
Tcm Name2
Lonicera confuse
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera confuse/structure/tricin-7-O-beta-D-glucoside.mol2
Chi V 3 Ch
0
Dipole Mag
3.89238
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
59.442
Es Sum Ss O
21.656
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.36542
Kappa 3 Am
4.47103
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.723
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.225
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.172
Es Sum Dss C
-0.426
Es Sum S Ch3
1.371
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.83
Jurs Dpsa 3
137.004
Jurs Fnsa 1
0.62188
Jurs Fnsa 2
-2.46763
Jurs Fnsa 3
-0.1842
Jurs Fpsa 1
0.37811
Jurs Fpsa 2
0.62363
Jurs Fpsa 3
0.02608
Jurs Pnsa 1
405.186
Jurs Pnsa 2
-1607.77
Jurs Pnsa 3
-120.01
Jurs Ppsa 1
246.357
Jurs Ppsa 3
16.9935
Jurs Wnsa 1
263.996
Jurs Wnsa 2
-1047.53
Jurs Wnsa 3
-78.1919
Jurs Wpsa 1
160.512
Jurs Wpsa 3
11.072
Num Pi Bonds
0
Tcm Name En
Lonicera confuse
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
177.914
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
6
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.637
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.547
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.464
Admet Ext Ppb
-13.8096
Drug Likeness
0.302
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.08903
Shadow Xyfrac
0.59767
Shadow Xzfrac
0.70575
Shadow Yzfrac
0.72928
Strain Energy
39.62
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
462.116
Molecular Sasa
633.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7935
Shadow Ylength
10.4546
Shadow Zlength
4.5554
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OCOC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Molecular Savol
560.587
Molecule Weight
462.44
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.6826
Admet Solubility
-3.192
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
Herb Alias Names
THERMOPSOSIDE19993-32-9Chrysoeriol 7-O-glucosideChrysoeriol-7-O-glucosideTermopsosideChrysoeriol 7-glucosideChrysoeriol 7-beta-glucoside7-Glu ChrysoeriolChrysoeriol7-O-glucoside
Minimized Energy
-2.57
Molecular Weight
462.120
Molecular Volume
336.82
Molecular Weight
0462.4462.4 g/mol
Num Macro Chains
0
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.305
Admet Ext Hepatotoxic
-4.15124
Admet Unknown Alog P98
0
Molecular Surface Area
426.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.442
Admet Ext Ppb Applicability#Md
13.2477
Fda Maximum Daily Dose (Fdamdd)
0.055
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2074
Admet Ext Ppb Applicability#Mdpvalue
0.002322
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
11.6598
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000016
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000619
Quantitative Estimate Of Drug Likeness（Qed）
0.302