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
Experiment: 1Herb: 3Ingredient: 1Target: 5Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10450
- Core Entity Id
- 14776
- Source Entity Count
- 1
- Preferred Name
- Alpha-santonin
- Name En
- Pubchem Id
- 221071
- Smiles Canonical
- CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- XJHDMGJURBVLLE-BOCCBSBMSA-N
- Inchi
- InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 2.4196
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6160
- Polar Surface Area
- 43.3700
- Molecular Volume
- 205.7900
- Alogp
- 2.6010
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-santonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-santonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Santonin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-Santonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
滨蒿;蛔蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BIN HAO; HUI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Santonica ; Chinese Seriphidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Santonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Santonine
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Santonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-Santonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-alpha-Santonin
Role
alias
Source
HERB_v2
Preferred
No
Name
481-06-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-06-1
Role
alias
Source
HERB_v2
Preferred
No
Name
L-alpha-Santonin
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-alpha-Santonin
Role
alias
Source
HERB_v2
Preferred
No
Name
Santoninic anhydride
Role
alias
Source
itcmdb_public
Preferred
No
Name
Santoninic anhydride
Role
alias
Source
HERB_v2
Preferred
No
Name
Santoninum
Role
alias
Source
HERB_v2
Preferred
No
Name
Santoninum
Role
alias
Source
itcmdb_public
Preferred
No
Name
Semenen
Role
alias
Source
itcmdb_public
Preferred
No
Name
Semenen
Role
alias
Source
HERB_v2
Preferred
No
Name
santonin
Role
alias
Source
HERB_v2
Preferred
No
Name
惠好
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Seriphidium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
滨蒿;蛔蒿BIN HAO; HUI HAOSantonica ; Chinese Seriphidium(-)-Santonin(-)-Santonine(-)-alpha-Santonin481-06-1L-alpha-SantoninSantoninic anhydrideSantoninumSemenensantonin惠好HUI HAOChinese Seriphidium
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015670HBIN043078
Npass
NPC177932
Tcmid
1929825339
Tcm Id
124823850
Pub Chem
221071
Tcmbank
TCMBANKIN057171TCMBANKIN042531TCMBANKIN044148TCMBANKIN060380
Etcm Ingredient
alpha-Santonin
Itcmdb Generated
ITX-INGREDIENT-7D81F1558E07ITX-INGREDIENT-9E648955799DITX-INGREDIENT-911C970AF767ITX-INGREDIENT-A785C0842E52
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.83659
Jx
2.05155
Jy
2.11441
Bic
0.83677
Cic
0.33333
Phi
2.39475
Sic
0.92006
Log D
2.601
Sc 0
18
Sc 1
20
Sc 2
32
Alog P
2.601
Chi 0
13.077
Chi 1
8.43817
Chi 2
8.49337
In Ch I
InChI=1S/C15H18O3/c1-8-10-4-6-15(3)7-5-11(16)9(2)12(15)13(10)18-14(8)17/h5,7-8,10,13H,4,6H2,1-3H3/t8-,10-,13-,15-/m0/s1
Mol Wt
246.306
Pmi X
95.481
Energy
30.04
Sc 3 C
11
Sc 3 P
46
Smiles
C1([H])=C([H])[C@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C(=O)O2)[C@]23[H])C3=C(C([H])([H])[H])C1=O
Zagreb
104
Chi 3 C
2.02728
Chi 3 P
7.71641
Chi V 0
11.0257
Chi V 1
6.59192
Chi V 2
6.00241
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.81474
Mol Log P
2.419600000000001
Sc 3 Ch
0
Alog P Mr
68.907
Chi 3 Ch
0
Dipole X
-1.84509
Dipole Y
-1.08982
Dipole Z
0.04417
Iac Mean
1.32501
In Ch Ikey
XJHDMGJURBVLLE-BOCCBSBMSA-N
Is Chiral
0
Tcm Name
滨蒿;蛔蒿
Admet Bbb
-0.039
Chi V 3 C
1.30229
Chi V 3 P
4.91898
Es Sum D O
23.617
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
3
Hbd Count
0
Iac Total
47.7004
Jurs Rasa
0.72788
Jurs Rncg
0.25562
Jurs Rncs
2.24594
Jurs Rpcg
0.44225
Jurs Rpcs
2.0295
Jurs Rpsa
0.27211
Jurs Sasa
394.865
Jurs Tasa
287.416
Jurs Tpsa
107.449
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
62.2808
Shadow Xz
41.5731
Shadow Yz
32.025
Shadow Nu
1.79822
Tcm Name2
BIN HAO; HUI HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7507.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
2.14335
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
5.548
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.8472
Kappa 2 Am
3.63846
Kappa 3 Am
1.50117
Num Hdonors
0
Num Chains
5
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
3.656
Es Sum Dss C
1.76
Es Sum S Ch3
5.936
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-317.577
Jurs Dpsa 3
43.3927
Jurs Fnsa 1
0.90213
Jurs Fnsa 2
-1.08538
Jurs Fnsa 3
-0.10073
Jurs Fpsa 1
0.09786
Jurs Fpsa 2
0.05856
Jurs Fpsa 3
0.00916
Jurs Pnsa 1
356.221
Jurs Pnsa 2
-428.577
Jurs Pnsa 3
-39.7748
Jurs Ppsa 1
38.6442
Jurs Ppsa 3
3.61797
Jurs Wnsa 1
140.659
Jurs Wnsa 2
-169.23
Jurs Wnsa 3
-15.7057
Jurs Wpsa 1
15.2593
Jurs Wpsa 3
1.42861
Num Pi Bonds
0
Tcm Name En
Santonica ; Chinese Seriphidium
Admet Psa 2 D
43.531
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.981
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.023
Es Sum Sss Nh
0
Es Sum Ssss C
-0.108
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.601
Admet Ext Ppb
-3.86082
Drug Likeness
0.616
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.26224
Shadow Xyfrac
0.73584
Shadow Xzfrac
0.6903
Shadow Yzfrac
0.6804
Strain Energy
6.99
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
246.126
Molecular Sasa
407.018
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4065
Shadow Ylength
8.13313
Shadow Zlength
5.78713
Admet Bbb Level
2
Isomeric Smiles
C[C@H]1[C@@H]2CC[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C
Molecular Savol
354.374
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.01466
Admet Solubility
-4.262
Canonical Smiles
CC1C2CCC3(C=CC(=O)C(=C3C2OC1=O)C)C
Herb Alias Names
santonin481-06-1(-)-alpha-SantoninSemenenSantoninumSantoninic anhydrideL-alpha-Santonin(-)-Santonine(-)-Santonin
Minimized Energy
23.05
Molecular Weight
246.130
Molecular Volume
205.79
Molecular Weight
246.302
Num Macro Chains
0
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-3.001
Admet Ext Hepatotoxic
-4.81577
Admet Unknown Alog P98
0
Molecular Surface Area
252.1
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
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.187
Admet Ext Ppb Applicability#Md
10.9662
Fda Maximum Daily Dose (Fdamdd)
0.882
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.90721
Admet Ext Ppb Applicability#Mdpvalue
0.504408
Molecular Fractional Polar Surface Area
0.172
Admet Ext Hepatotoxic Applicability#Md
10.713
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.133541
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014829
Quantitative Estimate Of Drug Likeness（Qed）
0.616