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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 4626
- Core Entity Id
- 8332
- Source Entity Count
- 1
- Preferred Name
- 3-methoxyicajine
- Name En
- Pubchem Id
- 71453399
- Smiles Canonical
- CN1CCC23C4C5C(CC2=O)C(=C(COC5CC(=O)N4C6=CC=CC=C36)OC)C1
- Molecular Formula
- C23H26N2O4
- Molecular Weight
- 394.4710
- Inchikey
- FAXARKVDBXPYHL-LZZFVXCTSA-N
- Inchi
- InChI=1S/C23H26N2O4/c1-24-8-7-23-15-5-3-4-6-16(15)25-20(27)10-17-21(22(23)25)13(9-19(23)26)14(11-24)18(28-2)12-29-17/h3-6,13,17,21-22H,7-12H2,1-2H3/t13-,17-,21-,22-,23+/m0/s1
- Isomeric Smiles
- CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=C(CO[C@H]5CC(=O)N4C6=CC=CC=C36)OC)C1
- Cas Id
- Ob Score
- Mol Logp
- 1.8833
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7280
- Polar Surface Area
- 59.0800
- Molecular Volume
- 319.3300
- Alogp
- 0.8710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Methoxyicajine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-Methoxyicajine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3-Methoxyicajine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methoxyicajine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-methoxyicajine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
马钱子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA QIAN ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
CHEMBL2164626
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL2164626
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nut-vomitive Poisonnut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
马钱子MA QIAN ZICHEMBL2164626Nut-vomitive Poisonnut
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN008834
Npass
NPC485857
Tcmid
13965
Sym Map
SMIT16510
Pub Chem
71453399
Tcmbank
TCMBANKIN017366TCMBANKIN045649
Etcm Ingredient
3-Methoxyicajine
Itcmdb Generated
ITX-INGREDIENT-8BC6D3A179F0ITX-INGREDIENT-A313E9B518F2
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.39212
Jx
1.59186
Jy
1.65665
Bic
0.82528
Cic
0.46585
Phi
3.68397
Sic
0.9041
Log D
0.77
Sc 0
29
Sc 1
34
Sc 2
54
Type
Other ingredients
Alog P
0.871
Chi 0
19.9135
Chi 1
14.0409
Chi 2
13.4947
In Ch I
InChI=1S/C23H26N2O4/c1-24-8-7-23-15-5-3-4-6-16(15)25-20(27)10-17-21(22(23)25)13(9-19(23)26)14(11-24)18(28-2)12-29-17/h3-6,13,17,21-22H,7-12H2,1-2H3/t13-,17-,21-,22-,23+/m0/s1
Mol Wt
394.4710000000001
Pmi X
267.443
Energy
126.65
Sc 3 C
16
Sc 3 P
85
Smiles
c1(OC([H])([H])[H])c([H])c([H])c([C@]23C(=O)C([H])([H])[C@@]([H])(C(C([H])([H])N(C([H])([H])[H])C([H])([H])C2([H])[H])=C([H])C([H])([H])O4)[C@@]([H])([C@]4([H])C([H])([H])C5=O)[C@]3([H])N56)c6c1[H]
Zagreb
176
Chi 3 C
2.4242
Chi 3 P
12.6644
Chi V 0
16.8889
Chi V 1
10.5731
Chi V 2
9.21688
Kappa 1
19.6678
Kappa 2
7
Kappa 3
2.61979
Mol Log P
1.8833
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
108.409
Chi 3 Ch
0
Dipole X
0.09008
Dipole Y
3.44741
Dipole Z
-0.26384
Iac Mean
1.48584
In Ch Ikey
FAXARKVDBXPYHL-LZZFVXCTSA-N
Is Chiral
0
Suppress
0
Tcm Name
马钱子
Admet Bbb
-0.821
Chi V 3 C
1.51189
Chi V 3 P
8.00645
Es Sum D O
27.241
Es Sum T N
0
E Adj Equ
517.659
E Adj Mag
729.528
Hba Count
4
Hbd Count
0
Iac Total
81.7214
Jurs Rasa
0.75815
Jurs Rncg
0.1757
Jurs Rncs
2.93694
Jurs Rpcg
0.24805
Jurs Rpcs
2.09689
Jurs Rpsa
0.24184
Jurs Sasa
535.833
Jurs Tasa
406.247
Jurs Tpsa
129.586
Num Atoms
29
Num Bonds
34
Num Rings
6
Shadow Xy
91.6991
Shadow Xz
65.3745
Shadow Yz
48.3987
Shadow Nu
1.93237
Tcm Name2
MA QIAN ZI
V Adj Equ
340.764
V Adj Mag
413.947
Mol2 Path
/TCM_database/2007_3d_all/13972.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
3.45866
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
11.68
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8059
Kappa 2 Am
6
Kappa 3 Am
2.16965
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
3
Num Rings7
1
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.9
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.591
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.171
Es Sum Dss C
1.665
Es Sum S Ch3
3.768
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
4.269
Jurs Dpsa 1
-97.2216
Jurs Dpsa 3
53.7255
Jurs Fnsa 1
0.59072
Jurs Fnsa 2
-1.25474
Jurs Fnsa 3
-0.0794
Jurs Fpsa 1
0.40927
Jurs Fpsa 2
0.36545
Jurs Fpsa 3
0.02087
Jurs Pnsa 1
316.527
Jurs Pnsa 2
-672.328
Jurs Pnsa 3
-42.5414
Jurs Ppsa 1
219.306
Jurs Ppsa 3
11.1841
Jurs Wnsa 1
169.606
Jurs Wnsa 2
-360.256
Jurs Wnsa 3
-22.7951
Jurs Wpsa 1
117.511
Jurs Wpsa 3
5.99281
Num Pi Bonds
0
Tcm Name En
Nut-vomitive Poisonnut
Admet Psa 2 D
59.166
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.903
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.035
Es Sum Sss Nh
0
Es Sum Ssss C
-0.645
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
0
Admet Alog P98
0.871
Admet Ext Ppb
-2.59019
Drug Likeness
0.728
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
2
Es Sum Sssss P
0
Num Hacceptors
5
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
29
Organic Count
29
Rad Of Gyration
3.09352
Shadow Xyfrac
0.62019
Shadow Xzfrac
0.61974
Shadow Yzfrac
0.63253
Strain Energy
42.35
Es Count Ss Ch2
6
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
394.189
Molecular Sasa
566.313
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
14.2772
Shadow Ylength
10.3561
Shadow Zlength
7.38843
Admet Bbb Level
3
Isomeric Smiles
CN1CC[C@]23[C@@H]4[C@H]5[C@@H](CC2=O)C(=C(CO[C@H]5CC(=O)N4C6=CC=CC=C36)OC)C1
Molecular Savol
493.386
Num Atom Classes
29
Num Bridge Bonds
24
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.21796
Admet Solubility
-3.687
Canonical Smiles
CN1CCC23C4C5C(CC2=O)C(=C(COC5CC(=O)N4C6=CC=CC=C36)OC)C1
Herb Alias Names
CHEMBL2164626
Minimized Energy
84.3
Molecular Weight
394.190
Molecular Volume
319.33
Molecular Weight
394.464
Num Macro Chains
0
Molecular Formula
C23H26N2O4
Molecular Formula
C23H26N2O4
Molecular Formula
C23H26N2O4
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
29
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.6414
Num Bridge Head Atoms
7
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.157
Admet Ext Hepatotoxic
-8.93482
Admet Unknown Alog P98
0
Molecular Surface Area
376.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
59.08
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.128
Admet Ext Ppb Applicability#Md
17.6496
Fda Maximum Daily Dose (Fdamdd)
0.869
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.4542
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.156
Admet Ext Hepatotoxic Applicability#Md
13.5843
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.728