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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26698
- Core Entity Id
- 32866
- Source Entity Count
- 1
- Preferred Name
- Moslolignans a
- Name En
- Pubchem Id
- Smiles Canonical
- Molecular Formula
- C23H28O6
- Molecular Weight
- 400.4650
- Inchikey
- Inchi
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.5980
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 55.3800
- Molecular Volume
- 338.5400
- Alogp
- 4.5980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Moslolignans A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Moslolignans a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Moslolignans a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
moslolignans a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035802
Tcmid
31707
Tcmbank
TCMBANKIN048319
Etcm Ingredient
Moslolignans A
Itcmdb Generated
ITX-INGREDIENT-683E8CCB4A78
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.3542
Jx
1.72252
Jy
1.81329
Bic
0.63914
Cic
1.50378
Phi
5.7489
Sic
0.69045
Log D
4.598
Sc 0
29
Sc 1
32
Sc 2
47
Alog P
4.598
Chi 0
20.7064
Chi 1
14.0319
Chi 2
12.2678
Pmi X
314.494
Energy
125.41
Sc 3 C
12
Sc 3 P
70
Zagreb
158
Chi 3 C
1.87928
Chi 3 P
11.6112
Chi V 0
17.7754
Chi V 1
9.80987
Chi V 2
7.67589
Kappa 1
22.2031
Kappa 2
9.24038
Kappa 3
3.86285
Sc 3 Ch
0
Alog P Mr
108.408
Chi 3 Ch
0
Dipole X
1.84368
Dipole Y
-3.21218
Dipole Z
0.31013
Iac Mean
1.37398
Is Chiral
0
Admet Bbb
0.42
Chi V 3 C
1.10256
Chi V 3 P
6.50976
Es Sum D O
0
Es Sum T N
0
E Adj Equ
453.058
E Adj Mag
616.131
Hba Count
6
Hbd Count
0
Iac Total
78.3171
Jurs Rasa
0.85277
Jurs Rncg
0.14909
Jurs Rncs
0.76679
Jurs Rpcg
0.1618
Jurs Rpcs
7.85493
Jurs Rpsa
0.14722
Jurs Sasa
574.944
Jurs Tasa
490.298
Jurs Tpsa
84.6455
Num Atoms
29
Num Bonds
32
Num Rings
4
Shadow Xy
113.636
Shadow Xz
51.7914
Shadow Yz
43.4776
Shadow Nu
3.1927
V Adj Equ
326.548
V Adj Mag
384
Mol2 Path
/TCM_database/2003_3d_all/6004.mol2
Reference
740
Chi V 3 Ch
0
Dipole Mag
3.71664
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
33.514
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.4719
Kappa 2 Am
8.14377
Kappa 3 Am
3.29885
Num Chains
8
Num Rings3
0
Num Rings4
1
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.099
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
6.604
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
11.203
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
49.6431
Jurs Dpsa 3
56.8863
Jurs Fnsa 1
0.45682
Jurs Fnsa 2
-1.06905
Jurs Fnsa 3
-0.0619
Jurs Fpsa 1
0.54317
Jurs Fpsa 2
0.53283
Jurs Fpsa 3
0.03704
Jurs Pnsa 1
262.65
Jurs Pnsa 2
-614.638
Jurs Pnsa 3
-35.5882
Jurs Ppsa 1
312.293
Jurs Ppsa 3
21.2981
Jurs Wnsa 1
151.009
Jurs Wnsa 2
-353.382
Jurs Wnsa 3
-20.4612
Jurs Wpsa 1
179.551
Jurs Wpsa 3
12.2452
Num Pi Bonds
0
Admet Psa 2 D
53.58
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
6
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.22
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.524
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
4.598
Admet Ext Ppb
5.23977
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
0
Es Count Dss C
0
Es Count S Ch3
6
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 Fragments
1
Num Hydrogens
28
Num Ring Bonds
20
Organic Count
29
Rad Of Gyration
3.94713
Shadow Xyfrac
0.60551
Shadow Xzfrac
0.67746
Shadow Yzfrac
0.73967
Strain Energy
68.67
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
400.189
Molecular Sasa
620.298
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.623
Shadow Ylength
12.0122
Shadow Zlength
4.89333
Admet Bbb Level
1
Molecular Savol
538.662
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.800288
Admet Solubility
-5.867
Minimized Energy
56.74
Molecular Weight
400.190
Molecular Volume
338.54
Molecular Weight
400.465
Num Macro Chains
0
Molecular Formula
C23H28O6
Molecular Formula
C23H28O6
Molecular Formula
C23H28O6
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
3
Num Rotatable Bonds
6
Molecular Polar Sasa
52.8356
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.248
Admet Ext Hepatotoxic
2.56605
Admet Unknown Alog P98
0
Molecular Surface Area
417.95
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
6
Molecular Polar Surface Area
55.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.085
Admet Ext Ppb Applicability#Md
8.7329
Fda Maximum Daily Dose (Fdamdd)
0.234
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1642
Admet Ext Ppb Applicability#Mdpvalue
0.999068
Molecular Fractional Polar Surface Area
0.132
Admet Ext Hepatotoxic Applicability#Md
8.7127
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002061
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.602874
Quantitative Estimate Of Drug Likeness（Qed）
0.706