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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19938
- Core Entity Id
- 25340
- Source Entity Count
- 1
- Preferred Name
- Gelsemine n-oxide
- Name En
- Pubchem Id
- 163184424
- Smiles Canonical
- C[N+]1(CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C)[O-]
- Molecular Formula
- C20H22N2O3
- Molecular Weight
- 338.4070
- Inchikey
- LNBRLFDEFXKCAW-IQRLUUACSA-N
- Inchi
- InChI=1S/C20H22N2O3/c1-3-19-10-22(2,24)16-11-9-25-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20+,22?/m1/s1
- Isomeric Smiles
- C[N+]1(C[C@@]2([C@H]3C[C@H]4[C@]5([C@@H]2[C@@H]1[C@@H]3CO4)C6=CC=CC=C6NC5=O)C=C)[O-]
- Cas Id
- Ob Score
- Mol Logp
- 2.0402
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.4840
- Polar Surface Area
- 55.4000
- Molecular Volume
- 259.9900
- Alogp
- 0.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gelsemine N-oxide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gelsemine n-oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gelsemine n-oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gelsemine n-oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Gelsemine N-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Gelsemine N-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
gelseminen-oxide
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Gelsemine N-oxidegelseminen-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027420
Npass
NPC77842
Tcmid
310128257
Pub Chem
163184424
Tcmbank
TCMBANKIN046523
Etcm Ingredient
Gelsemine N-oxide
Itcmdb Generated
ITX-INGREDIENT-50550B85F6A8
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.24385
Jx
1.65032
Jy
1.71019
Bic
0.82737
Cic
0.39999
Phi
2.31781
Sic
0.91386
Log D
0.083
Sc 0
25
Sc 1
30
Sc 2
52
Alog P
0.083
Chi 0
17.1899
Chi 1
11.9652
Chi 2
12.3236
In Ch I
InChI=1S/C20H22N2O3/c1-3-19-10-22(2,24)16-11-9-25-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11-,13+,15+,16+,17-,19-,20+,22?/m1/s1
Mol Wt
338.4070000000001
Pmi X
163.372
Energy
634.36
Sc 3 C
20
Sc 3 P
87
Smiles
C[N+]1(CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C)[O-]
Zagreb
164
Chi 3 C
3.02622
Chi 3 P
11.7343
Chi V 0
14.2739
Chi V 1
9.18998
Chi V 2
8.8137
Kappa 1
16
Kappa 2
4.69526
Kappa 3
1.53468
Mol Log P
2.0402
Sc 3 Ch
0
Alog P Mr
88.085
Chi 3 Ch
0
Dipole X
0.69161
Dipole Y
-4.35009
Dipole Z
5.56087
Iac Mean
1.48435
In Ch Ikey
LNBRLFDEFXKCAW-IQRLUUACSA-N
Is Chiral
0
Chi V 3 C
1.95443
Chi V 3 P
8.11787
Es Sum D O
26.888
Es Sum T N
0
E Adj Equ
464.804
E Adj Mag
696.846
Hba Count
2
Hbd Count
1
Iac Total
69.7647
Jurs Rasa
0.81397
Jurs Rncg
0.44508
Jurs Rncs
13.0669
Jurs Rpcg
0.28332
Jurs Rpcs
0
Jurs Rpsa
0.18602
Jurs Sasa
470.904
Jurs Tasa
383.302
Jurs Tpsa
87.6017
Num Atoms
25
Num Bonds
30
Num Rings
6
Shadow Xy
72.3652
Shadow Xz
59.2961
Shadow Yz
42.7295
Shadow Nu
1.54866
V Adj Equ
285.116
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/3273.mol2
Reference
14
Chi V 3 Ch
0
Dipole Mag
7.094
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
6.259
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.4764
Kappa 2 Am
4.00274
Kappa 3 Am
1.2645
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
3
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
7.945
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.9
Es Sum Aas N
0
Es Sum D Ch2
4.158
Es Sum Dds N
0
Es Sum Ds Ch
2.022
Es Sum Dss C
0.016
Es Sum S Ch3
1.781
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
3.098
Es Sum Sss N
0
Jurs Dpsa 1
-202.327
Jurs Dpsa 3
70.945
Jurs Fnsa 1
0.71482
Jurs Fnsa 2
-1.78398
Jurs Fnsa 3
-0.13205
Jurs Fpsa 1
0.28517
Jurs Fpsa 2
0.33015
Jurs Fpsa 3
0.0186
Jurs Pnsa 1
336.615
Jurs Pnsa 2
-840.08
Jurs Pnsa 3
-62.1823
Jurs Ppsa 1
134.289
Jurs Ppsa 3
8.76269
Jurs Wnsa 1
158.513
Jurs Wnsa 2
-395.597
Jurs Wnsa 3
-29.2819
Jurs Wpsa 1
63.237
Jurs Wpsa 3
4.12638
Num Pi Bonds
0
Admet Psa 2 D
56.341
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
1.987
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.394
Es Sum Sss Nh
0
Es Sum Ssss C
-1.016
Es Sum Ssss N
-0.273
Nplus O Count
5
Num H Donors
1
Admet Alog P98
-1.36
Admet Ext Ppb
-7.7709
Drug Likeness
0.484
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
25
Organic Count
25
Rad Of Gyration
3.02714
Shadow Xyfrac
0.67985
Shadow Xzfrac
0.54776
Shadow Yzfrac
0.61129
Strain Energy
394.46
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
2
Es Count Ssss N
1
Molecular Mass
338.163
Molecular Sasa
466.69
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.8391
Shadow Ylength
8.29046
Shadow Zlength
8.43135
Admet Bbb Level
4
Isomeric Smiles
C[N+]1(C[C@@]2([C@H]3C[C@H]4[C@]5([C@@H]2[C@@H]1[C@@H]3CO4)C6=CC=CC=C6NC5=O)C=C)[O-]
Molecular Savol
408.944
Num Atom Classes
25
Num Bridge Bonds
15
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.86776
Admet Solubility
-1.797
Canonical Smiles
C[N+]1(CC2(C3CC4C5(C2C1C3CO4)C6=CC=CC=C6NC5=O)C=C)[O-]
Herb Alias Names
(-)-Gelsemine N-oxide
Minimized Energy
239.9
Molecular Weight
338.160
Molecular Volume
259.99
Molecular Weight
338.4
Num Macro Chains
0
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Molecular Formula
C20H22N2O3
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
25
Num Explicit Bonds
30
Num Negative Atoms
1
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
80.7945
Num Bridge Head Atoms
6
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.026
Admet Ext Hepatotoxic
-8.66426
Admet Unknown Alog P98
0
Molecular Surface Area
309.95
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
55.4
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.173
Admet Ext Ppb Applicability#Md
12.752
Fda Maximum Daily Dose (Fdamdd)
0.930
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.7528
Admet Ext Ppb Applicability#Mdpvalue
0.012634
Molecular Fractional Polar Surface Area
0.178
Admet Ext Hepatotoxic Applicability#Md
10.7132
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014818
Quantitative Estimate Of Drug Likeness（Qed）
0.484