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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 15106
- Core Entity Id
- 19955
- Source Entity Count
- 1
- Preferred Name
- Coniselin
- Name En
- Pubchem Id
- 5316047
- Smiles Canonical
- COC1=CC(=CC2=C1OCO2)CC(=O)OCC=CC3=CC4=C(C(=C3)OC)OCO4
- Molecular Formula
- C21H20O8
- Molecular Weight
- 400.3830
- Inchikey
- ZPJUGZJBVBQASU-ONEGZZNKSA-N
- Inchi
- InChI=1S/C21H20O8/c1-23-15-6-13(7-17-20(15)28-11-26-17)4-3-5-25-19(22)10-14-8-16(24-2)21-18(9-14)27-12-29-21/h3-4,6-9H,5,10-12H2,1-2H3/b4-3+
- Isomeric Smiles
- COC1=CC(=CC2=C1OCO2)CC(=O)OC/C=C/C3=CC4=C(C(=C3)OC)OCO4
- Cas Id
- Ob Score
- Mol Logp
- 2.9603
- Num H Donors
- 0
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6560
- Polar Surface Area
- 81.6800
- Molecular Volume
- 303.8900
- Alogp
- 3.2740
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Coniselin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Coniselin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Coniselin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Coniselin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
coniselin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
槁本
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAO BEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Ligusticum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
槁本GAO BENChinese Ligusticum
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN021372
Npass
NPC53509
Tcmid
3990
Sym Map
SMIT23079
Pub Chem
5316047
Tcmbank
TCMBANKIN003220TCMBANKIN053371
Etcm Ingredient
Coniselin
Itcmdb Generated
ITX-INGREDIENT-A6BD49DA9AB3ITX-INGREDIENT-F8BA4F23B300ITX-INGREDIENT-42D624E2F20E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.63006
Jx
1.26824
Jy
1.3618
Bic
0.68209
Cic
1.22791
Phi
6.11974
Sic
0.74723
Log D
3.274
Sc 0
29
Sc 1
32
Sc 2
44
Type
Other ingredients
Alog P
3.274
Chi 0
20.217
Chi 1
14.1734
Chi 2
12.3465
In Ch I
InChI=1S/C21H20O8/c1-23-15-6-13(7-17-20(15)28-11-26-17)4-3-5-25-19(22)10-14-8-16(24-2)21-18(9-14)27-12-29-21/h3-4,6-9H,5,10-12H2,1-2H3/b4-3+
Mol Wt
400.3830000000002
Pmi X
140.641
Energy
68.19
Sc 3 C
9
Sc 3 P
59
Smiles
COC1=CC(=CC2=C1OCO2)CC(=O)OCC=CC3=CC4=C(C(=C3)OC)OCO4
Zagreb
152
Chi 3 C
1.63575
Chi 3 P
10.5348
Chi V 0
16.0585
Chi V 1
8.93963
Chi V 2
6.25097
Kappa 1
22.2031
Kappa 2
10.5434
Kappa 3
5.43751
Mol Log P
2.960300000000001
Sc 3 Ch
0
Version
v2
Alog P Mr
101.526
Chi 3 Ch
0
Dipole X
-1.09229
Dipole Y
2.0569
Dipole Z
-0.00065
Iac Mean
1.47843
In Ch Ikey
ZPJUGZJBVBQASU-ONEGZZNKSA-N
Is Chiral
0
Suppress
0
Tcm Name
槁本
Admet Bbb
-0.405
Chi V 3 C
0.61076
Chi V 3 P
4.39818
Es Sum D O
12.151
Es Sum T N
0
E Adj Equ
432.909
E Adj Mag
568.43
Hba Count
8
Hbd Count
0
Iac Total
72.4436
Jurs Rasa
0.71306
Jurs Rncg
0.1242
Jurs Rncs
2.28902
Jurs Rpcg
0.17497
Jurs Rpcs
1.64819
Jurs Rpsa
0.28693
Jurs Sasa
627.303
Jurs Tasa
447.307
Jurs Tpsa
179.996
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
113.504
Shadow Xz
61.4994
Shadow Yz
28.3104
Shadow Nu
6.26312
Tcm Name2
GAO BEN
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/1600.mol2
Reference
9, 333
Chi V 3 Ch
0
Dipole Mag
2.32893
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
37.342
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
19.8678
Kappa 2 Am
8.93266
Kappa 3 Am
4.43892
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
2
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.149
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.014
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.565
Es Sum Dss C
-0.363
Es Sum S Ch3
3.104
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
27.7163
Jurs Dpsa 3
90.3237
Jurs Fnsa 1
0.4779
Jurs Fnsa 2
-1.33313
Jurs Fnsa 3
-0.09281
Jurs Fpsa 1
0.52209
Jurs Fpsa 2
0.79234
Jurs Fpsa 3
0.05118
Jurs Pnsa 1
299.793
Jurs Pnsa 2
-836.275
Jurs Pnsa 3
-58.2171
Jurs Ppsa 1
327.51
Jurs Ppsa 3
32.1066
Jurs Wnsa 1
188.061
Jurs Wnsa 2
-524.598
Jurs Wnsa 3
-36.5198
Jurs Wpsa 1
205.448
Jurs Wpsa 3
20.1405
Num Pi Bonds
0
Tcm Name En
Chinese Ligusticum
Admet Psa 2 D
79.811
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
7
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
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
0
Admet Alog P98
3.274
Admet Ext Ppb
2.78947
Drug Likeness
0.656
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
2
Es Count Dss C
1
Es Count S Ch3
2
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
20
Organic Count
29
Rad Of Gyration
6.18665
Shadow Xyfrac
0.51976
Shadow Xzfrac
0.84839
Shadow Yzfrac
0.81196
Strain Energy
48.24
Es Count Ss Ch2
4
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
400.116
Molecular Sasa
620.333
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
21.3075
Shadow Ylength
10.2486
Shadow Zlength
3.40206
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=CC2=C1OCO2)CC(=O)OC/C=C/C3=CC4=C(C(=C3)OC)OCO4
Molecular Savol
547.596
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.78926
Admet Solubility
-4.086
Canonical Smiles
COC1=CC(=CC2=C1OCO2)CC(=O)OCC=CC3=CC4=C(C(=C3)OC)OCO4
Minimized Energy
19.95
Molecular Weight
400.120
Molecular Volume
303.89
Molecular Weight
400.379
Num Macro Chains
0
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Molecular Formula
C21H20O8
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
29
Num Explicit Bonds
32
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
8
Molecular Polar Sasa
85.7055
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.915
Admet Ext Hepatotoxic
-4.8027
Admet Unknown Alog P98
0
Molecular Surface Area
391.12
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
1
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
81.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
11.4986
Fda Maximum Daily Dose (Fdamdd)
0.161
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
17.5982
Admet Ext Ppb Applicability#Mdpvalue
0.24876
Molecular Fractional Polar Surface Area
0.208
Admet Ext Hepatotoxic Applicability#Md
10.5218
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.025324
Quantitative Estimate Of Drug Likeness（Qed）
0.656