Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 2Ingredient: 1Meta-analysis: 11Target: 11Links: 25
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17084
- Core Entity Id
- 22159
- Source Entity Count
- 1
- Preferred Name
- Dihydroartemisinin
- Name En
- Pubchem Id
- 10221470
- Smiles Canonical
- C[C@H]1[C@@H](O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
- Molecular Formula
- C15H24O5
- Molecular Weight
- 284.3520
- Inchikey
- BJDCWCLMFKKGEE-ISOSDAIHSA-N
- Inchi
- InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C
- Cas Id
- 71939-50-9
- Ob Score
- 50.7500
- Mol Logp
- 2.1867
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6910
- Polar Surface Area
- 57.1500
- Molecular Volume
- 237.6900
- Alogp
- 1.6210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dihydroartemisinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dihydroartemisinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dihydroartemisinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dihydroartemisinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dihydroartemisinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dihydroartemisinin
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
71939-50-9
Role
alias
Source
HERB_v2
Preferred
No
Name
71939-50-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
81496-82-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
81496-82-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Alaxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Alaxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Artenimol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artenimol
Role
alias
Source
HERB_v2
Preferred
No
Name
Cotecxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cotecxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cotexin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cotexin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroartemisinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroartemisinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydroqinghaosu
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydroqinghaosu
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
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
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua71939-50-981496-82-4AlaxinArtenimolCotecxinCotexinDihydroartemisinineDihydroqinghaosu2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
71939-50-9
Herb
HBIN023813
Tcmid
23056
Tcmsp
MOL007425
Sym Map
SMIT08864
Pub Chem
10221470113580771281487313770511413907399016399850300051844264589456410540327691848386574136
Tcmbank
TCMBANKIN046161
Etcm Ingredient
Dihydroartemisinin
Itcmdb Generated
ITX-INGREDIENT-DEF38276CDC1
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.40869
Jx
1.73213
Jy
1.84555
Bic
0.75354
Cic
0.91323
Phi
2.80604
Sic
0.78869
Log D
1.621
Sc 0
20
Sc 1
23
Sc 2
38
Type
Other ingredients
Alog P
1.621
Chi 0
14.121
Chi 1
9.46177
Chi 2
9.70247
In Ch I
InChI=1S/C15H24O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-13,16H,4-7H2,1-3H3/t8-,9-,10+,11+,12+,13-,14-,15-/m1/s1
Mol Wt
284.3519999999999
Pmi X
139.21
Cas Id
71939-50-9
Energy
61.91
Sc 3 C
14
Sc 3 P
57
Smiles
[C@@]1([H])(O[C@](C([H])([H])[H])(OO2)C([H])([H])C3([H])[H])[C@@]2([C@@]3([H])[C@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])[C@]4([H])[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[H])O1
Zagreb
122
37 Flag
37
Chi 3 C
2.42044
Chi 3 P
8.90887
Chi V 0
12.3727
Chi V 1
7.84336
Chi V 2
7.29586
C Count
15
Kappa 1
13.6484
Kappa 2
4.26315
Kappa 3
1.69529
Mol Log P
2.1867
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.446
Chi 3 Ch
0
Dipole X
2.99302
Dipole Y
1.08094
Dipole Z
-0.94431
Iac Mean
1.36279
In Ch Ikey
BJDCWCLMFKKGEE-ISOSDAIHSA-N
Is Chiral
0
Ob Score
50.7550.7504619850.750462
Suppress
0
Tcm Name
青蒿
Admet Bbb
-0.195
Chi V 3 C
1.5041
Chi V 3 P
6.12291
Es Sum D O
0
Es Sum T N
0
E Adj Equ
314.101
E Adj Mag
474.842
Hba Count
4
Hbd Count
0
Iac Total
59.9629
Jurs Rasa
0.72999
Jurs Rncg
0.21262
Jurs Rncs
9.93272
Jurs Rpcg
0.27211
Jurs Rpcs
0
Jurs Rpsa
0.27
Jurs Sasa
407.948
Jurs Tasa
297.802
Jurs Tpsa
110.146
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
63.237
Shadow Xz
44.0128
Shadow Yz
37.5861
Shadow Nu
1.80972
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/dihydroartemisinin.mol2
Chi V 3 Ch
0
Dipole Mag
3.31939
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
10.196
Es Sum Ss O
23.477
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.462
Kappa 2 Am
4.16883
Kappa 3 Am
1.64988
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
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
Es Sum S Ch3
6.215
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-288.634
Jurs Dpsa 3
46.0219
Jurs Fnsa 1
0.85376
Jurs Fnsa 2
-1.47603
Jurs Fnsa 3
-0.10642
Jurs Fpsa 1
0.14623
Jurs Fpsa 2
0.10818
Jurs Fpsa 3
0.00639
Jurs Pnsa 1
348.291
Jurs Pnsa 2
-602.143
Jurs Pnsa 3
-43.4129
Jurs Ppsa 1
59.657
Jurs Ppsa 3
2.60897
Jurs Wnsa 1
142.085
Jurs Wnsa 2
-245.643
Jurs Wnsa 3
-17.7102
Jurs Wpsa 1
24.3369
Jurs Wpsa 3
1.06432
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
56.535
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.025
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.114
Es Sum Sss Nh
0
Es Sum Ssss C
-1.302
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.762
Admet Ext Ppb
-14.3755
Drug Likeness
0.691
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
5
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
1.98385
Shadow Xyfrac
0.66694
Shadow Xzfrac
0.72201
Shadow Yzfrac
0.71739
Strain Energy
22.18
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
6
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
284.162
Molecular Sasa
433.997
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.5033
Shadow Ylength
9.02735
Shadow Zlength
5.80377
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)O)C
Molecular Savol
370.211
Molecule Weight
284.39
Num Atom Classes
20
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-32.9616
Admet Solubility
-4.391
Canonical Smiles
CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)O)C
Herb Alias Names
71939-50-9ArtenimolCotexinAlaxin81496-82-4DihydroqinghaosuDihydroartemisinineCotecxinDi-hydroqinghaosu
Minimized Energy
39.73
Molecular Weight
284.160
Molecular Volume
237.69
Molecular Weight
284.348
Num Macro Chains
0
Molecular Formula
C15H24O5
Molecular Formula
C15H24O5
Molecular Formula
C15H24O5
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
20
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.795
Admet Ext Hepatotoxic
-3.86016
Admet Unknown Alog P98
0
Molecular Surface Area
270.05
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.175
Admet Ext Ppb Applicability#Md
16.2774
Fda Maximum Daily Dose (Fdamdd)
0.108
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
7.92956
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.211
Admet Ext Hepatotoxic Applicability#Md
8.95438
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.794703
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.480104
Quantitative Estimate Of Drug Likeness（Qed）
0.691