Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11502
- Core Entity Id
- 15953
- Source Entity Count
- 1
- Preferred Name
- Artesin
- Name En
- Pubchem Id
- 129010000
- Smiles Canonical
- C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
- Molecular Formula
- C15H22O5
- Molecular Weight
- 282.3360
- Inchikey
- BLUAFEHZUWYNDE-DCJAHCNHSA-N
- Inchi
- InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)C
- Cas Id
- 63968-64-9
- Ob Score
- 49.8790
- Mol Logp
- 2.3949
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5040
- Polar Surface Area
- 53.9900
- Molecular Volume
- 231.5200
- Alogp
- 1.9980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artemisinin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Artesin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+)-Arteannuin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Arteannuin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-arteannuin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-arteannuin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artemisinin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Artemisinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artemisinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artemisinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Artesin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artesin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artesin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Qinghaosu
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qinghaosu
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
artemisinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
artesin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Artemisinin
Role
alias
Source
TCMBank
Preferred
No
Name
(+)-Artemisinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-
Role
alias
Source
TCMBank
Preferred
No
Name
63968-64-9
Role
alias
Source
TCMBank
Preferred
No
Name
63968-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
63968-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arteannuin
Role
alias
Source
TCMBank
Preferred
No
Name
Arteannuin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arteannuin
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisia annua L., extract
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisine
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisine
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemisinin [INN]
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisinin, 98%
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemisinin, 98%
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisinina
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisinina
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemisinina [Spanish]
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisinine
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisinine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemisinine
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisinine [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisininum
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisininum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artemisininum [Latin]
Role
alias
Source
TCMBank
Preferred
No
Name
Artemisnini
Role
alias
Source
HERB_v2
Preferred
No
Name
Artemisnini
Role
alias
Source
itcmdb_public
Preferred
No
Name
Artesin
Role
alias
Source
TCMBank
Preferred
No
Name
BPBio1_000435
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 4194670
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_000395
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002998
Role
alias
Source
TCMBank
Preferred
No
Name
C09538
Role
alias
Source
TCMBank
Preferred
No
Name
Cotexin
Role
alias
Source
TCMBank
Preferred
No
Name
D02481
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_000656
Role
alias
Source
TCMBank
Preferred
No
Name
Huanghuahaosu
Role
alias
Source
TCMBank
Preferred
No
Name
Huanghuahaosu
Role
alias
Source
itcmdb_public
Preferred
No
Name
Huanghuahaosu
Role
alias
Source
HERB_v2
Preferred
No
Name
IDI1_000656
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_000656
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001831
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004399
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006967
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002498
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_000982
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001831
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR01030025
Role
alias
Source
TCMBank
Preferred
No
Name
NINDS_000656
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 369397
Role
alias
Source
TCMBank
Preferred
No
Name
NSC369397
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC369397
Role
alias
Source
HERB_v2
Preferred
No
Name
Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick0_000498
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick1_000498
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick2_000498
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick3_000498
Role
alias
Source
TCMBank
Preferred
No
Name
Prestwick_818
Role
alias
Source
HERB_v2
Preferred
No
Name
Prestwick_818
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qing Hau SU
Role
alias
Source
TCMBank
Preferred
No
Name
Qing Hau Sau
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qing Hau Sau
Role
alias
Source
HERB_v2
Preferred
No
Name
Qing Hau Sau [Chinese]
Role
alias
Source
TCMBank
Preferred
No
Name
Qinghaosu
Role
alias
Source
HERB_v2
Preferred
No
Name
Qinghaosu
Role
alias
Source
TCMBank
Preferred
No
Name
Qinghaosu
Role
alias
Source
itcmdb_public
Preferred
No
Name
Qinghaosu [Chinese]
Role
alias
Source
TCMBank
Preferred
No
Name
Qinghosu
Role
alias
Source
TCMBank
Preferred
No
Name
Quing Hau Sau
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_001583
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_002316
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_001512
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001549
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_000721
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_001098
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001351
Role
alias
Source
TCMBank
Preferred
No
Name
UPCMLD-DP074
Role
alias
Source
itcmdb_public
Preferred
No
Name
UPCMLD-DP074
Role
alias
Source
HERB_v2
Preferred
No
Name
artemisinin
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Artemisinin(+)-ArteannuinQinghaosu黄花蒿HUANG HUA HAOSweet Wormwood(+)-Artemisinin(3R,5aS,6R,8aS,9R,12S,12aR)-Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one3,12-Epoxy-12H-pyranol(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6,9-trimethyl-, (3-alpha,5a-beta,6-beta,8a-beta,9-alpha,12-beta,12aR*)-(+)-63968-64-9ArteannuinArtemisia annua L., extractArtemisineArtemisinin [INN]Artemisinin, 98%ArtemisininaArtemisinina [Spanish]ArtemisinineArtemisinine [French]ArtemisininumArtemisininum [Latin]ArtemisniniBPBio1_000435BRN 4194670BSPBio_000395BSPBio_002998C09538CotexinD02481DivK1c_000656HuanghuahaosuIDI1_000656KBio1_000656KBio2_001831KBio2_004399KBio2_006967KBio3_002498KBioGR_000982KBioSS_001831LMPR01030025NINDS_000656NSC 369397NSC369397Octahydro-3,6,9-trimethyl-3,12-epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-onePrestwick0_000498Prestwick1_000498Prestwick2_000498Prestwick3_000498Prestwick_818Qing Hau SUQing Hau SauQing Hau Sau [Chinese]Qinghaosu [Chinese]QinghosuQuing Hau SauSPBio_001583SPBio_002316Spectrum2_001512Spectrum3_001549Spectrum4_000721Spectrum5_001098Spectrum_001351UPCMLD-DP074
Cross References
Trusted external identifiers retained for this final record.
Cas
63968-64-9
Herb
HBIN016932HBIN016933HBIN016960HBIN016975HBIN041440
Npass
NPC137937NPC250981NPC30443NPC37889
Tcmid
1784232572437832451
Tcmsp
MOL007424
Sym Map
SMIT08863SMIT22427
Tcm Id
10114101151011610117101181011910120101211012210946137721377313774137751377614813163521635316354163551635616357163581635916360163611771219577195781957921686237496618
Pub Chem
1290100001377049552010583022402375705844202131452191497963255458876654082168827917466729838675
Tcmbank
TCMBANKIN036916TCMBANKIN040029TCMBANKIN049967TCMBANKIN060574
Drug Bank
DB13132
Etcm Ingredient
(+)-Arteannuinartemisinin
Itcmdb Generated
ITX-INGREDIENT-7037F034F242ITX-INGREDIENT-78FF0C523326ITX-INGREDIENT-EAE3A9FCE17E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54643
Jx
1.75076
Jy
1.86578
Bic
0.77349
Cic
0.77548
Phi
2.66056
Sic
0.82056
Log D
1.998
Sc 0
20
Sc 1
23
Sc 2
38
Type
Other ingredients
Alog P
1.998
Chi 0
14.121
Chi 1
9.46177
Chi 2
9.70247
In Ch I
InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14?,15-/m1/s1
Mol Wt
282.336
Pmi X
151.172161.152
Cas Id
63968-64-9
Energy
35.2154.2
Sc 3 C
14
Sc 3 P
57
Smiles
C1([H])([H])[C@]2([H])[C@@](OO3)([C@]([H])([C@@]([H])(C([H])([H])[H])C(=O)O4)C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[H])[C@@]4([H])O[C@@]3(C([H])([H])[H])C1([H])[H]C1([H])([H])[C@]2([H])[C@]3([C@@]([H])(O[C@@](C([H])([H])[H])(OO3)C([H])([H])C4([H])[H])OC(=O)[C@]2([H])C([H])([H])[H])[C@]4([H])[C@]([H])(C([H])([H])[H])C1([H])[H]CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
Zagreb
122
37 Flag
37
Chi 3 C
2.42044
Chi 3 P
8.90887
Chi V 0
12.2564
Chi V 1
7.71305
Chi V 2
7.13566
C Count
15
Kappa 1
13.6484
Kappa 2
4.26315
Kappa 3
1.69529
Mol Log P
2.394900000000001
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
69.219
Chi 3 Ch
0
Dipole X
-0.10892-0.73528
Dipole Y
-0.029921.45384
Dipole Z
-0.561760.1178
Iac Mean
1.38468
In Ch Ikey
BLUAFEHZUWYNDE-DCJAHCNHSA-NBLUAFEHZUWYNDE-NNWCWBAJSA-N
Is Chiral
0
Ob Score
49.87949.879259849.87926
Suppress
0
Tcm Name
黄花蒿
Admet Bbb
-0.023
Chi V 3 C
1.46557
Chi V 3 P
5.97395
Es Sum D O
12.121
Es Sum T N
0
E Adj Equ
314.101
E Adj Mag
474.842
Hba Count
5
Hbd Count
0
Iac Total
58.1568
Jurs Rasa
0.702770.71197
Jurs Rncg
0.19868
Jurs Rncs
2.639773.02296
Jurs Rpcg
0.2986
Jurs Rpcs
1.370321.51456
Jurs Rpsa
0.288020.29722
Jurs Sasa
406.401411.377
Jurs Tasa
289.107289.348
Jurs Tpsa
117.052122.27
Num Atoms
20
Num Bonds
23
Num Rings
4
Shadow Xy
61.902864.9711
Shadow Xz
42.340244.4785
Shadow Yz
37.159841.036
Shadow Nu
1.528571.79984
Tcm Name2
HUANG HUA HAO
V Adj Equ
205.926
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/635.mol2/TCM_database/2003_3d_all/645.mol2/TCM_database/2007_3d_all/01784.mol2
Reference
2, 658, 660, 2532, 5008, 5009, 5062, 5251, 5465, 5501, 55072, 660658
Chi V 3 Ch
0
Dipole Mag
0.16321.72332
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
0
Es Sum Ss O
23.151
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.1923
Kappa 2 Am
4.03352
Kappa 3 Am
1.58514
Num Hdonors
0
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
1
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
-0.168
Es Sum S Ch3
6.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-297.714-307.52
Jurs Dpsa 3
40.471241.9778
Jurs Fnsa 1
0.866280.87376
Jurs Fnsa 2
-1.37149-1.38335
Jurs Fnsa 3
-0.09175-0.09536
Jurs Fpsa 1
0.126230.13371
Jurs Fpsa 2
0.112670.11935
Jurs Fpsa 3
0.006680.00783
Jurs Pnsa 1
352.057359.449
Jurs Pnsa 2
-557.372-569.074
Jurs Pnsa 3
-37.2863-39.2267
Jurs Ppsa 1
51.928154.3434
Jurs Ppsa 3
2.751163.18491
Jurs Wnsa 1
143.076147.869
Jurs Wnsa 2
-226.517-234.104
Jurs Wnsa 3
-15.1532-16.1369
Jurs Wpsa 1
21.36222.0852
Jurs Wpsa 3
1.131761.29435
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
53.021
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.864
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.203
Es Sum Sss Nh
0
Es Sum Ssss C
-1.404
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
3.139
Admet Ext Ppb
-7.47162
Drug Likeness
0.504
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
1
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
22
Num Ring Bonds
19
Organic Count
20
Rad Of Gyration
2.000912.00655
Shadow Xyfrac
0.647840.65847
Shadow Xzfrac
0.723210.73901
Shadow Yzfrac
0.657520.66689
Strain Energy
14.7727.66
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
0
Molecular Mass
282.147
Molecular Sasa
429.364
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.15479.62498
Shadow Ylength
9.76729.87602
Shadow Zlength
5.641996.38973
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CCC(O3)(OO4)C)CC[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)C
Molecular Savol
368.43
Molecule Weight
282.37
Num Atom Classes
20
Num Bridge Bonds
10
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-32.8229
Admet Solubility
-5.08
Canonical Smiles
CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C
Herb Alias Names
artemisininQinghaosu63968-64-9HuanghuahaosuArtemisinineArtemisine(+)-ArtemisininArtemisininaArtemisininum
Minimized Energy
20.4426.54
Molecular Weight
282.150
Molecular Volume
231.52233.92
Molecular Weight
282.33 g/mol282.332
Num Macro Chains
0
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
Molecular Formula
C15H22O5
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
67.6134
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.06
Admet Ext Hepatotoxic
-5.09463
Admet Unknown Alog P98
0
Molecular Surface Area
264.91
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
53.99
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.157
Admet Ext Ppb Applicability#Md
17.3919
Fda Maximum Daily Dose (Fdamdd)
0.0390.051
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
7.37257
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.203
Admet Ext Hepatotoxic Applicability#Md
9.32178
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.926878
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.303957
Quantitative Estimate Of Drug Likeness（Qed）
0.504