Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 9Target: 12Links: 33
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18900
- Core Entity Id
- 24187
- Source Entity Count
- 1
- Preferred Name
- Eupatilin
- Name En
- Pubchem Id
- 5273755
- Smiles Canonical
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
- Molecular Formula
- C18H16O7
- Molecular Weight
- 344.3190
- Inchikey
- DRRWBCNQOKKKOL-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
- Cas Id
- 22368-21-4
- Ob Score
- 29.3927
- Mol Logp
- 2.8970
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.7510
- Polar Surface Area
- 94.4500
- Molecular Volume
- 255.5300
- Alogp
- 2.6030
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatilin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Eupatilin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Eupatilin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatilin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eupatilin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
22368-21-4
Role
alias
Source
HERB_v2
Preferred
No
Name
22368-21-4
Role
alias
Source
TCMBank
Preferred
No
Name
22368-21-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
3.68E+216
Role
alias
Source
TCMBank
Preferred
No
Name
4D58O05490
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-3',4',6-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5,7-Dihydroxy-3',4',6-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7-Dihydroxy-3',4',6-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7-dihydroxy-6,3',4'-trimethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AB0035696
Role
alias
Source
TCMBank
Preferred
No
Name
AC-7926
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NRVK5
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-035220
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS225181
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015917432
Role
alias
Source
TCMBank
Preferred
No
Name
AM84796
Role
alias
Source
TCMBank
Preferred
No
Name
AN-1042
Role
alias
Source
TCMBank
Preferred
No
Name
API0006416
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50060926
Role
alias
Source
TCMBank
Preferred
No
Name
C10040
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4932
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:4932
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:4932
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL312750
Role
alias
Source
TCMBank
Preferred
No
Name
CS-5407
Role
alias
Source
TCMBank
Preferred
No
Name
D06GCK
Role
alias
Source
TCMBank
Preferred
No
Name
DRRWBCNQOKKKOL-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30176904
Role
alias
Source
TCMBank
Preferred
No
Name
EBD1182
Role
alias
Source
TCMBank
Preferred
No
Name
Eupatilin, >=98% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
Euptailin
Role
alias
Source
TCMBank
Preferred
No
Name
Euptailin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Euptailin
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0686610
Role
alias
Source
TCMBank
Preferred
No
Name
HY-N0783
Role
alias
Source
TCMBank
Preferred
No
Name
I14-9713
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111228
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD13194819
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD13194819
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD13194819
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-008-155-866
Role
alias
Source
TCMBank
Preferred
No
Name
N2159
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 122413
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-122413
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-122413
Role
alias
Source
HERB_v2
Preferred
No
Name
SC-72880
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1033509
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4D58O05490
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-4D58O05490
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-4D58O05490
Role
alias
Source
HERB_v2
Preferred
No
Name
Y0079
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6018691
Role
alias
Source
TCMBank
Preferred
No
Name
eupatilin
Role
alias
Source
TCMBank
Preferred
No
Name
红足蒿; 半锯齿状泽兰; 刘寄奴; 野菊花; 橘皮(陈皮)
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG ZU HAO; BAN JU CHI ZHUANG ZE LAN; YE JU HUA; JU PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Redfoot Wormwood; Semiserration Eupatorium*; Herba Artemisiae Anomalae; Indian Wild Chrysanthemum Flower; Tangerine Pericarp
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-6-methoxy-chromen-4-one2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-1-benzopyran-4-one, 9CI2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4-chromenone2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-chromone2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one22368-21-43.68E+2164D58O054904H-1-Benzopyran-4-one,2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-5,7-Dihydroxy-3',4',6-trimethoxyflavone5,7-dihydroxy-6,3',4'-trimethoxyflavoneAB0035696AC-7926AC1NRVK5ACN-035220AIDS225181AKOS015917432AM84796AN-1042API0006416BDBM50060926C10040CHEBI:4932CHEMBL312750CS-5407D06GCKDRRWBCNQOKKKOL-UHFFFAOYSA-NDTXSID30176904EBD1182Eupatilin, >=98% (HPLC)EuptailinFT-0686610HY-N0783I14-9713LMPK12111228MFCD13194819MolPort-008-155-866N2159NSC 122413NSC-122413SC-72880SCHEMBL1033509UNII-4D58O05490Y0079ZINC6018691红足蒿; 半锯齿状泽兰; 刘寄奴; 野菊花; 橘皮(陈皮)HONG ZU HAO; BAN JU CHI ZHUANG ZE LAN; YE JU HUA; JU PIRedfoot Wormwood; Semiserration Eupatorium*; Herba Artemisiae Anomalae; Indian Wild Chrysanthemum Flower; Tangerine Pericarp8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
22368-21-4
Hit
C0066
Herb
HBIN026145
Npass
NPC255350
Tcmid
7581
Tcmsp
MOL005734
Sym Map
SMIT00614
Tcm Id
105701057110572105731057410575105761057711947119481194911950119511289212893128941289515381153821546715472154731551615517155181551915520155211552215621156221562315655156561606216679166801729417295172961729717298172991730017301173021730317304173051810618107198571985820012225042250522506226074436
Pub Chem
5273755
Tcmbank
TCMBANKIN000058TCMBANKIN052002
Etcm Ingredient
Eupatilin
Itcmdb Generated
ITX-INGREDIENT-3D1EC774CC8DITX-INGREDIENT-21EF0BCF265F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83327
Jx
1.97082
Jy
2.0931
Bic
0.74733
Cic
0.81058
Phi
4.77593
Sic
0.82544
Log D
2.005
Sc 0
25
Sc 1
27
Sc 2
39
Type
Other ingredients
Alog P
2.603
Chi 0
18.1375
Chi 1
11.9939
Chi 2
10.6002
In Ch I
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
Mol Wt
344.319
Pmi X
134.527
Cas Id
22368-21-4
Energy
35.58
Sc 3 C
10
Sc 3 P
55
Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Zagreb
132
37 Flag
37
Chi 3 C
1.74438
Chi 3 P
9.53657
Chi V 0
13.8224
Chi V 1
7.28943
Chi V 2
5.19534
C Count
18
Kappa 1
19.7531
Kappa 2
8.34714
Kappa 3
3.83999
Mol Log P
2.897
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.824
Chi 3 Ch
0
Dipole X
-0.66378
Dipole Y
-0.35833
Dipole Z
0.00031
Iac Mean
1.48657
In Ch Ikey
DRRWBCNQOKKKOL-UHFFFAOYSA-N
Is Chiral
0
Ob Score
29.39273529.3927350629.393
Suppress
0
Tcm Name
红足蒿; 半锯齿状泽兰; 刘寄奴; 野菊花; 橘皮(陈皮)
Admet Bbb
-0.847
Chi V 3 C
0.61194
Chi V 3 P
3.79941
Es Sum D O
12.437
Es Sum T N
0
E Adj Equ
357.784
E Adj Mag
490.261
Hba Count
5
Hbd Count
2
Iac Total
60.9495
Jurs Rasa
0.68077
Jurs Rncg
0.14629
Jurs Rncs
6.70875
Jurs Rpcg
0.16147
Jurs Rpcs
1.20903
Jurs Rpsa
0.31922
Jurs Sasa
528.978
Jurs Tasa
360.116
Jurs Tpsa
168.862
Num Atoms
25
Num Bonds
27
Num Rings
3
Shadow Xy
96.4158
Shadow Xz
46.76
Shadow Yz
24.555
Shadow Nu
4.83303
Tcm Name2
HONG ZU HAO; BAN JU CHI ZHUANG ZE LAN; YE JU HUA; JU PI
V Adj Equ
265.211
V Adj Mag
310.764
Mol2 Path
/TCM_database/2003_3d_all/2997.mol2; /TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/刘寄奴/Structure/eupatilin.mol2
Reference
661, 4214
Chi V 3 Ch
0
Dipole Mag
0.75432
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
20.05
Es Sum Ss O
21.013
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.4336
Kappa 2 Am
6.84874
Kappa 3 Am
3.00243
Num Hdonors
2
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
6.265
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.569
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.249
Es Sum Dss C
-0.219
Es Sum S Ch3
4.298
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
73.8715
Jurs Dpsa 3
74.7223
Jurs Fnsa 1
0.43017
Jurs Fnsa 2
-1.05286
Jurs Fnsa 3
-0.11149
Jurs Fpsa 1
0.56982
Jurs Fpsa 2
0.68243
Jurs Fpsa 3
0.02977
Jurs Pnsa 1
227.553
Jurs Pnsa 2
-556.934
Jurs Pnsa 3
-58.9741
Jurs Ppsa 1
301.425
Jurs Ppsa 3
15.7482
Jurs Wnsa 1
120.371
Jurs Wnsa 2
-294.606
Jurs Wnsa 3
-31.196
Jurs Wpsa 1
159.447
Jurs Wpsa 3
8.33043
Num Pi Bonds
0
Tcm Name En
Redfoot Wormwood; Semiserration Eupatorium*; Herba Artemisiae Anomalae; Indian Wild Chrysanthemum Flower; Tangerine Pericarp
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
94.652
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
2
Es Count Ss O
4
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
2
Admet Alog P98
2.603
Admet Ext Ppb
1.47533
Drug Likeness
0.751
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
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
3
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
16
Num Ring Bonds
17
Organic Count
25
Rad Of Gyration
3.32715
Shadow Xyfrac
0.64955
Shadow Xzfrac
0.83668
Shadow Yzfrac
0.79951
Strain Energy
33.78
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
344.09
Molecular Sasa
532.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4349
Shadow Ylength
9.0316
Shadow Zlength
3.40053
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Molecular Savol
472.085
Molecule Weight
344.34
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.84348
Admet Solubility
-3.672
Canonical Smiles
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC
Herb Alias Names
22368-21-4Euptailin2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxychromen-4-one5,7-Dihydroxy-3',4',6-trimethoxyflavoneCHEBI:4932NSC-1224132-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-oneUNII-4D58O05490MFCD13194819
Minimized Energy
1.8
Molecular Weight
344.090
Molecular Volume
255.53
Molecular Weight
344.32
Molecule Formula
C18H16O7
Num Macro Chains
0
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Molecular Formula
C18H16O7
Num Rotatable Bonds
4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
25
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
138.616
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.95
Admet Ext Hepatotoxic
-0.48943
Admet Unknown Alog P98
0
Molecular Surface Area
341.29
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
94.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.26
Admet Ext Ppb Applicability#Md
11.1283
Fda Maximum Daily Dose (Fdamdd)
0.203
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.2253
Admet Ext Ppb Applicability#Mdpvalue
0.420497
Molecular Fractional Polar Surface Area
0.276
Admet Ext Hepatotoxic Applicability#Md
9.41507
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01444
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.264692
Quantitative Estimate Of Drug Likeness（Qed）
0.751