Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11514
- Core Entity Id
- 15966
- Source Entity Count
- 1
- Preferred Name
- Artemetin
- Name En
- Pubchem Id
- 5320351
- Smiles Canonical
- COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC
- Molecular Formula
- C20H20O8
- Molecular Weight
- 388.3720
- Inchikey
- RIGYMJVFEJNCKD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC
- Cas Id
- Ob Score
- 49.5507
- Mol Logp
- 3.2086
- Num H Donors
- 1
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.6880
- Polar Surface Area
- 92.6800
- Molecular Volume
- 298.4000
- Alogp
- 2.5160
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artemetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Artemetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artemetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
artemetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
479-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
479-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Hydroxy-3,3',4',6,7-pentamethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5-hydroxy-3,3',4',6,7-pentamethoxy-flavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
73KMT7R64H
Role
alias
Source
itcmdb_public
Preferred
No
Name
73KMT7R64H
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisetin
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erianthin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Erianthin
Role
alias
Source
HERB_v2
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
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
洋蓍草; 单叶蔓荆子; 黄蒿; 青蒿; 黄花蒿; 栀子; 马鞭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG SHI CAO; DAN YE MAN JING ZI; HUANG HAO; QING HAO; HUANG HUA HAO; ZHI ZI; MA BIAN CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Yarrow; Simpleleaf Shrub Chastetree Fruit; Virgate Wormwood; Celery Wormwood; Sweet Wormwood; Cape Jasmine Fruit; European Verbena
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one #
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,6,7,3',4'-pentamethylquercetagetin
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-1415
Role
alias
Source
TCMBank
Preferred
No
Name
5'-Hydroxy-3,3',4',6,7-pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxy-3,6,7,3',4'-pentamethoxyflavone
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZD5
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000985
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS032948424
Role
alias
Source
TCMBank
Preferred
No
Name
ARTEMISETIN(P)
Role
alias
Source
TCMBank
Preferred
No
Name
BG01675906
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K39946608-001-01-8
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL225700
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20197325
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 5-hydroxy-3,3',4',6,7-pentamethoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12113017
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_002022
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-742-702
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00169786-01
Role
alias
Source
TCMBank
Preferred
No
Name
Penta-O-methylquercetagetin
Role
alias
Source
TCMBank
Preferred
No
Name
Quercetagetin 3,6,7,3',4'-pentamethyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
RIGYMJVFEJNCKD-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2122576
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-73KMT7R64H
Role
alias
Source
TCMBank
Preferred
No
Name
W1655
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC5733763
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one479-90-34H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-5-Hydroxy-3,3',4',6,7-pentamethoxyflavone5-hydroxy-3,3',4',6,7-pentamethoxy-flavone73KMT7R64HArtemisetinArtemitinErianthin2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal洋蓍草; 单叶蔓荆子; 黄蒿; 青蒿; 黄花蒿; 栀子; 马鞭草YANG SHI CAO; DAN YE MAN JING ZI; HUANG HAO; QING HAO; HUANG HUA HAO; ZHI ZI; MA BIAN CAOCommon Yarrow; Simpleleaf Shrub Chastetree Fruit; Virgate Wormwood; Celery Wormwood; Sweet Wormwood; Cape Jasmine Fruit; European Verbena2-(3,4-Dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-4H-chromen-4-one #2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-chromen-4-one3,6,7,3',4'-pentamethylquercetagetin4CN-14155'-Hydroxy-3,3',4',6,7-pentamethoxyflavone5-Hydroxy-3,6,7,3',4'-pentamethoxyflavoneAC1NSZD5ACon1_000985AKOS032948424ARTEMISETIN(P)BG01675906BRD-K39946608-001-01-8CHEMBL225700DTXSID20197325Flavone, 5-hydroxy-3,3',4',6,7-pentamethoxy-LMPK12113017MEGxp0_002022MolPort-001-742-702NCGC00169786-01Penta-O-methylquercetagetinQuercetagetin 3,6,7,3',4'-pentamethyl etherRIGYMJVFEJNCKD-UHFFFAOYSA-NSCHEMBL2122576UNII-73KMT7R64HW1655ZINC5733763
Cross References
Trusted external identifiers retained for this final record.
Cas
479-90-3
Herb
HBIN016945HBIN016949
Npass
NPC176300
Tcmid
179224616
Tcmsp
MOL005229
Sym Map
SMIT01276SMIT02211SMIT07016
Tcm Id
66156616101031634619576
Pub Chem
5320351
Tcmbank
TCMBANKIN045205TCMBANKIN057879TCMBANKIN061478
Itcmdb Generated
ITX-INGREDIENT-67D9F01106EAITX-INGREDIENT-BFD28B63FCE5
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.47809
Jx
2.07802
Jy
2.22821
Bic
0.66275
Cic
1.32926
Phi
6.01483
Sic
0.72349
Log D
2.515
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
2.516
Chi 0
20.4219
Chi 1
13.4975
Chi 2
11.4132
In Ch I
InChI=1S/C20H20O8/c1-23-11-7-6-10(8-12(11)24-2)18-20(27-5)17(22)15-13(28-18)9-14(25-3)19(26-4)16(15)21/h6-9,21H,1-5H3
Mol Wt
388.3720000000001
Pmi X
213.929
Energy
48.19
Sc 3 C
11
Sc 3 P
63
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])=C(OC([H])([H])[H])C3=O)c3c(O[H])c1OC([H])([H])[H]
Zagreb
146
37 Flag
37
Chi 3 C
1.73759
Chi 3 P
10.747
Chi V 0
16.1144
Chi V 1
8.21322
Chi V 2
5.69714
C Count
20
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.25799
Mol Log P
3.208600000000001
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
100.967
Chi 3 Ch
0
Dipole X
2.81679
Dipole Y
0.98372
Dipole Z
-0.0006
Iac Mean
1.48335
In Ch Ikey
RIGYMJVFEJNCKD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
49.55072349
Suppress
1
Tcm Name
青蒿
Admet Bbb
-0.827
Chi V 3 C
0.64156
Chi V 3 P
4.30968
Es Sum D O
13.022
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
7
Hbd Count
1
Iac Total
71.2011
Jurs Rasa
0.76173
Jurs Rncg
0.1289
Jurs Rncs
4.28147
Jurs Rpcg
0.15008
Jurs Rpcs
1.05124
Jurs Rpsa
0.23826
Jurs Sasa
572.633
Jurs Tasa
436.196
Jurs Tpsa
136.437
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
109.455
Shadow Xz
46.9518
Shadow Yz
30.6953
Shadow Nu
4.84053
Tcm Name2
YANG SHI CAO; DAN YE MAN JING ZI; HUANG HAO; QING HAO; HUANG HUA HAO; ZHI ZI; MA BIAN CAO
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/artemetin.mol2
Reference
2, 626, 660, 3510, 4623
Chi V 3 Ch
0
Dipole Mag
2.98362
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
10.517
Es Sum Ss O
32.138
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.308
Kappa 2 Am
8.29304
Kappa 3 Am
3.41771
Num Hdonors
1
Num Chains
8
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
6.517
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.426
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.443
Es Sum S Ch3
7.154
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
197.835
Jurs Dpsa 3
66.946
Jurs Fnsa 1
0.32725
Jurs Fnsa 2
-0.90748
Jurs Fnsa 3
-0.07964
Jurs Fpsa 1
0.67274
Jurs Fpsa 2
1.00203
Jurs Fpsa 3
0.03727
Jurs Pnsa 1
187.399
Jurs Pnsa 2
-519.653
Jurs Pnsa 3
-45.6015
Jurs Ppsa 1
385.234
Jurs Ppsa 3
21.3446
Jurs Wnsa 1
107.311
Jurs Wnsa 2
-297.57
Jurs Wnsa 3
-26.1129
Jurs Wpsa 1
220.598
Jurs Wpsa 3
12.2226
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
91.696
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
1
Es Count Ss O
6
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
8
Num H Donors
1
Admet Alog P98
2.516
Admet Ext Ppb
0.044291
Drug Likeness
0.688
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
0
Es Count Dss C
3
Es Count S Ch3
5
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
8
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.63797
Shadow Xyfrac
0.60219
Shadow Xzfrac
0.83801
Shadow Yzfrac
0.81746
Strain Energy
41.18
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
388.116
Molecular Sasa
592.817
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.4682
Shadow Ylength
11.037
Shadow Zlength
3.40214
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC
Molecular Savol
521.71
Molecule Weight
388.4
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.57151
Admet Solubility
-3.749
Canonical Smiles
COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC
Herb Alias Names
479-90-3ArtemitinArtemisetinErianthin2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxychromen-4-one5-Hydroxy-3,3',4',6,7-pentamethoxyflavone4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5-hydroxy-3,6,7-trimethoxy-73KMT7R64H5-hydroxy-3,3',4',6,7-pentamethoxy-flavone
Minimized Energy
7.01
Molecular Volume
298.4
Molecular Weight
388.368
Molecule Formula
C20H20O8
Num Macro Chains
0
Molecular Formula
C20H20O8
Molecular Formula
C20H20O8
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2211.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
115.176
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.473
Admet Ext Hepatotoxic
0.125303
Admet Unknown Alog P98
0
Molecular Surface Area
400.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
92.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.194
Admet Ext Ppb Applicability#Md
11.055
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.692
Admet Ext Ppb Applicability#Mdpvalue
0.458131
Molecular Fractional Polar Surface Area
0.231
Admet Ext Hepatotoxic Applicability#Md
9.51192
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00566
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.227063