Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18894
- Core Entity Id
- 24180
- Source Entity Count
- 1
- Preferred Name
- Eupalitin
- Name En
- Pubchem Id
- 5748611
- Smiles Canonical
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
- Molecular Formula
- C17H14O7
- Molecular Weight
- 330.2920
- Inchikey
- KWMAWXWUGIEVDG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3
- Isomeric Smiles
- COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
- Cas Id
- 29536-41-2
- Ob Score
- 46.1070
- Mol Logp
- 2.5940
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6770
- Polar Surface Area
- 105.4500
- Molecular Volume
- 241.1200
- Alogp
- 2.0810
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupalitin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eupalitin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupalitin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupalitin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupalitin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
29536-41-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
29536-41-2
Role
alias
Source
HERB_v2
Preferred
No
Name
29536-41-2
Role
alias
Source
TCMBank
Preferred
No
Name
3',4',5'-trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3',4',5'-trihydroxy-6,7-dimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-3,5,4'-trihydroxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Dimethoxy-3,5,4'-trihydroxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20183723
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20183723
Role
alias
Source
HERB_v2
Preferred
No
Name
EUPALETIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
EUPALETIN
Role
alias
Source
HERB_v2
Preferred
No
Name
P5KF23690D
Role
alias
Source
HERB_v2
Preferred
No
Name
P5KF23690D
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-P5KF23690D
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-P5KF23690D
Role
alias
Source
itcmdb_public
Preferred
No
Name
eupalitin
Role
alias
Source
TCMBank
Preferred
No
Name
茵陈蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YIN CHEN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capillary Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
29536-41-23',4',5'-trihydroxy-6,7-dimethoxyflavone3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-chromenone3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-chromone3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one4H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-6,7-Dimethoxy-3,5,4'-trihydroxyflavoneDTXSID20183723EUPALETINP5KF23690DUNII-P5KF23690D茵陈蒿YIN CHEN HAOCapillary Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
29536-41-2
Herb
HBIN026139
Npass
NPC192350
Tcmid
7576
Tcmsp
MOL008040
Sym Map
SMIT09375
Pub Chem
5748611
Tcmbank
TCMBANKIN008737TCMBANKIN051987
Etcm Ingredient
Eupalitin
Itcmdb Generated
ITX-INGREDIENT-6CA77C243902ITX-INGREDIENT-A4E95E0EF0DD
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.8035
Jx
2.07058
Jy
2.19772
Bic
0.74762
Cic
0.78145
Phi
4.28841
Sic
0.82956
Log D
0.953
Sc 0
24
Sc 1
26
Sc 2
38
Type
Other ingredients
Alog P
2.081
Chi 0
17.4304
Chi 1
11.4728
Chi 2
10.3104
In Ch I
InChI=1S/C17H14O7/c1-22-11-7-10-12(14(20)17(11)23-2)13(19)15(21)16(24-10)8-3-5-9(18)6-4-8/h3-7,18,20-21H,1-2H3
Mol Wt
330.292
Pmi X
149.373
Cas Id
29536-41-2
Energy
42.51
Sc 3 C
10
Sc 3 P
54
Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
Zagreb
128
Chi 3 C
1.7493
Chi 3 P
9.38632
Chi V 0
12.8614
Chi V 1
6.90665
Chi V 2
4.9896
Kappa 1
18.7811
Kappa 2
7.70914
Kappa 3
3.48559
Mol Log P
2.594000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
84.966
Chi 3 Ch
0
Dipole X
4.38825
Dipole Y
3.50483
Dipole Z
-0.00064
Iac Mean
1.49947
In Ch Ikey
KWMAWXWUGIEVDG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
46.10746.107332846.107333
Suppress
0
Tcm Name
茵陈蒿
Admet Bbb
-1.196
Chi V 3 C
0.60311
Chi V 3 P
3.60702
Es Sum D O
12.462
Es Sum T N
0
E Adj Equ
342.861
E Adj Mag
474.842
Hba Count
4
Hbd Count
3
Iac Total
56.9799
Jurs Rasa
0.61232
Jurs Rncg
0.14334
Jurs Rncs
7.40271
Jurs Rpcg
0.18342
Jurs Rpcs
1.37336
Jurs Rpsa
0.38767
Jurs Sasa
504.092
Jurs Tasa
308.67
Jurs Tpsa
195.422
Num Atoms
24
Num Bonds
26
Num Rings
3
Shadow Xy
91.5425
Shadow Xz
45.8415
Shadow Yz
27.343
Shadow Nu
4.75351
Tcm Name2
YIN CHEN HAO
V Adj Equ
251.94
V Adj Mag
296.423
Mol2 Path
/TCM_database/2003_3d_all/2992.mol2
Reference
2, 4490
Chi V 3 Ch
0
Dipole Mag
5.6161
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
29.779
Es Sum Ss O
15.741
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4672
Kappa 2 Am
6.25013
Kappa 3 Am
2.68679
Num Hdonors
3
Num Chains
7
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
7.146
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.108
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.549
Es Sum S Ch3
2.692
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-84.3196
Jurs Dpsa 3
81.6535
Jurs Fnsa 1
0.58363
Jurs Fnsa 2
-1.46958
Jurs Fnsa 3
-0.13549
Jurs Fpsa 1
0.41636
Jurs Fpsa 2
0.50689
Jurs Fpsa 3
0.02649
Jurs Pnsa 1
294.206
Jurs Pnsa 2
-740.801
Jurs Pnsa 3
-68.2993
Jurs Ppsa 1
209.886
Jurs Ppsa 3
13.3542
Jurs Wnsa 1
148.307
Jurs Wnsa 2
-373.432
Jurs Wnsa 3
-34.4291
Jurs Wpsa 1
105.802
Jurs Wpsa 3
6.73175
Num Pi Bonds
0
Tcm Name En
Capillary Wormwood
Admet Psa 2 D
106.537
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
3
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
7
Num H Donors
3
Admet Alog P98
2.081
Admet Ext Ppb
-2.63445
Drug Likeness
0.677
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
3
Es Count S Ch3
2
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
7
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
17
Organic Count
24
Rad Of Gyration
3.32908
Shadow Xyfrac
0.5662
Shadow Xzfrac
0.83401
Shadow Yzfrac
0.80392
Strain Energy
38.5
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
330.074
Molecular Sasa
503.531
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.164
Shadow Ylength
10.0023
Shadow Zlength
3.40043
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
Molecular Savol
447.52
Molecule Weight
330.31
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.30588
Admet Solubility
-3.161
Canonical Smiles
COC1=C(C(=C2C(=C1)OC(=C(C2=O)O)C3=CC=C(C=C3)O)O)OC
Herb Alias Names
29536-41-23',4',5'-trihydroxy-6,7-dimethoxyflavoneUNII-P5KF23690DEUPALETIN3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one6,7-Dimethoxy-3,5,4'-trihydroxyflavoneP5KF23690DDTXSID201837234H-1-Benzopyran-4-one, 3,5-dihydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-
Minimized Energy
4.01
Molecular Weight
330.070
Molecular Volume
241.12
Molecular Weight
330.29
Num Macro Chains
0
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Molecular Formula
C17H14O7
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
24
Num Explicit Bonds
26
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
168.087
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.578
Admet Ext Hepatotoxic
0.702465
Admet Unknown Alog P98
0
Molecular Surface Area
317.19
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
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
105.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.333
Admet Ext Ppb Applicability#Md
10.6829
Fda Maximum Daily Dose (Fdamdd)
0.037
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.3738
Admet Ext Ppb Applicability#Mdpvalue
0.649905
Molecular Fractional Polar Surface Area
0.332
Admet Ext Hepatotoxic Applicability#Md
9.06663
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.010797
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.423653
Quantitative Estimate Of Drug Likeness（Qed）
0.677