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: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11525
- Core Entity Id
- 15979
- Source Entity Count
- 1
- Preferred Name
- Artemisin
- Name En
- Pubchem Id
- 65030
- Smiles Canonical
- CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O
- Molecular Formula
- C15H18O4
- Molecular Weight
- 262.3050
- Inchikey
- LUHMMHZLDLBAKX-DBIGVJDZSA-N
- Inchi
- InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3904
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6700
- Polar Surface Area
- 63.5900
- Molecular Volume
- 214.3700
- Alogp
- 1.3700
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artemisin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Artemisin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artemisin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
artemisin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
(3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXYSANTONIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-HYDROXYSANTONIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
481-05-0
Role
alias
Source
HERB_v2
Preferred
No
Name
481-05-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
ARTEMISIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
ARTEMISIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2852
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:2852
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL158124
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL158124
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL83537
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL83537
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y1R67R7XWU
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-Y1R67R7XWU
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y1R67R7XWU
Role
alias
Source
HERB_v2
Preferred
No
Name
Y1R67R7XWU
Role
alias
Source
itcmdb_public
Preferred
No
Name
滨蒿;蛔蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIN HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Santonica;Chinese Seriphidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione4-HYDROXYSANTONIN [MI]481-05-0ARTEMISIN [MI]CHEBI:2852CHEMBL158124SCHEMBL83537UNII-Y1R67R7XWUY1R67R7XWU滨蒿;蛔蒿BIN HAOSantonica;Chinese Seriphidium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN016958
Npass
NPC70145
Tcmid
1798
Tcm Id
163516610
Pub Chem
65030
Tcmbank
TCMBANKIN036133TCMBANKIN051996
Etcm Ingredient
Artemisin
Itcmdb Generated
ITX-INGREDIENT-0F9ECF8BA5BEITX-INGREDIENT-20904C33525E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.72161
Jx
2.08023
Jy
2.15545
Bic
0.8014
Cic
0.52631
Phi
2.5979
Sic
0.8761
Log D
1.37
Sc 0
19
Sc 1
21
Sc 2
34
Alog P
1.37
Chi 0
13.9472
Chi 1
8.84886
Chi 2
9.0496
In Ch I
InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1
Mol Wt
262.3049999999999
Pmi X
118.535
Energy
29.22
Sc 3 C
12
Sc 3 P
49
Smiles
CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O
Zagreb
110
Chi 3 C
2.23801
Chi 3 P
7.9892
Chi V 0
11.3432
Chi V 1
6.68345
Chi V 2
6.14871
Kappa 1
13.9592
Kappa 2
4.5
Kappa 3
1.9192
Mol Log P
1.3904
Sc 3 Ch
0
Alog P Mr
70.477
Chi 3 Ch
0
Dipole X
-1.81742
Dipole Y
-0.02364
Dipole Z
-1.3517
Iac Mean
1.38075
In Ch Ikey
LUHMMHZLDLBAKX-DBIGVJDZSA-N
Is Chiral
0
Tcm Name
滨蒿;蛔蒿
Admet Bbb
-0.749
Chi V 3 C
1.38273
Chi V 3 P
4.89528
Es Sum D O
23.67
Es Sum T N
0
E Adj Equ
273.526
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
51.0878
Jurs Rasa
0.64696
Jurs Rncg
0.25777
Jurs Rncs
9.7221
Jurs Rpcg
0.38175
Jurs Rpcs
3.50374
Jurs Rpsa
0.35303
Jurs Sasa
413.266
Jurs Tasa
267.37
Jurs Tpsa
145.896
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
67.2438
Shadow Xz
41.5793
Shadow Yz
32.7403
Shadow Nu
1.9547
Tcm Name2
BIN HAO
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/644.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.26508
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
10.35
Es Sum Ss O
5.458
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7576
Kappa 2 Am
3.86907
Kappa 3 Am
1.59582
Num Hdonors
1
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
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
3.402
Es Sum Dss C
1.237
Es Sum S Ch3
5.56
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-314.24
Jurs Dpsa 3
57.5948
Jurs Fnsa 1
0.88019
Jurs Fnsa 2
-1.34068
Jurs Fnsa 3
-0.12529
Jurs Fpsa 1
0.1198
Jurs Fpsa 2
0.08308
Jurs Fpsa 3
0.01408
Jurs Pnsa 1
363.753
Jurs Pnsa 2
-554.054
Jurs Pnsa 3
-51.7759
Jurs Ppsa 1
49.5129
Jurs Ppsa 3
5.81896
Jurs Wnsa 1
150.327
Jurs Wnsa 2
-228.972
Jurs Wnsa 3
-21.3972
Jurs Wpsa 1
20.462
Jurs Wpsa 3
2.40477
Num Pi Bonds
0
Tcm Name En
Santonica;Chinese Seriphidium
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.533
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.578
Es Sum Sss Nh
0
Es Sum Ssss C
-0.387
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.37
Admet Ext Ppb
-4.87817
Drug Likeness
0.67
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
2
Es Count Dss C
4
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
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.37323
Shadow Xyfrac
0.69767
Shadow Xzfrac
0.63702
Shadow Yzfrac
0.66399
Strain Energy
7.92
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
262.121
Molecular Sasa
412.245
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.2954
Shadow Ylength
8.53292
Shadow Zlength
5.77856
Admet Bbb Level
3
Isomeric Smiles
C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O
Molecular Savol
359.643
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.29706
Admet Solubility
-2.836
Canonical Smiles
CC1C2C(CC3(C=CC(=O)C(=C3C2OC1=O)C)C)O
Herb Alias Names
481-05-0Y1R67R7XWUCHEBI:2852(3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dioneUNII-Y1R67R7XWUARTEMISIN [MI]SCHEMBL83537CHEMBL1581244-HYDROXYSANTONIN [MI]
Minimized Energy
21.3
Molecular Weight
262.120
Molecular Volume
214.37
Molecular Weight
262.3 g/mol
Num Macro Chains
0
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Molecular Formula
C15H18O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.448
Admet Ext Hepatotoxic
-5.33589
Admet Unknown Alog P98
0
Molecular Surface Area
263.04
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
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.271
Admet Ext Ppb Applicability#Md
10.7491
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.25883
Admet Ext Ppb Applicability#Mdpvalue
0.616891
Molecular Fractional Polar Surface Area
0.241
Admet Ext Hepatotoxic Applicability#Md
10.0349
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.300479
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.083451
Quantitative Estimate Of Drug Likeness（Qed）
0.670