ITCMDBv1
IngredientID 25413

Magnocurarine

C19H24NO3+

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Herb: 10Ingredient: 1Links: 10
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
25413
Core Entity Id
31440
Source Entity Count
1
Preferred Name
Magnocurarine
Name En
Pubchem Id
53266
Smiles Canonical
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C
Molecular Formula
C19H24NO3+
Molecular Weight
314.4050
Inchikey
CLWOXNLVWMXBRD-QGZVFWFLSA-O
Inchi
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C
Cas Id
Ob Score
Mol Logp
3.0227
Num H Donors
2
Num H Acceptors
3
Num Rotatable Bonds
3
Drug Likeness
0.8560
Polar Surface Area
49.6900
Molecular Volume
268.9100
Alogp
2.0560

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Magnocurarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Magnocurarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Magnocurarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
magnocurarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
magnocurarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R)-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate
Role
alias
Source
TCMBank
Preferred
No
Name
6801-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
6801-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSXR6
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80846
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80846
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1187634
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1187634
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80140690
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID80140690
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10218199
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10218199
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SDCCGMLS-0066966.P001
Role
alias
Source
HERB_v2
Preferred
No
Name
SDCCGMLS-0066966.P001
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R)-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol4-[(7-hydroxy-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-1-yl)methyl]phenolate6801-40-7AC1NSXR6CHEBI:80846CHEMBL1187634DTXCID80140690DTXSID10218199Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (R)-SDCCGMLS-0066966.P001

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN034215
Npass
NPC114526
Tcmid
13366
Sym Map
SMIT01499
Tcm Id
2035823286
Pub Chem
53266
Tcmbank
TCMBANKIN038316
Etcm Ingredient
magnocurarine
Itcmdb Generated
ITX-INGREDIENT-08EBC4A0A6D1

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.56704
Jx
1.95219
Jy
2.02204
Bic
0.72
Cic
0.95652
Phi
4.25244
Sic
0.78854
Log D
2.027
Sc 0
23
Sc 1
25
Sc 2
37
Type
Other ingredients
Alog P
2.056
Chi 0
16.6125
Chi 1
10.903
Chi 2
10.5363
In Ch I
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1
Mol Wt
314.405
Pmi X
138.928
Energy
41.41
Sc 3 C
11
Sc 3 P
48
Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C
Zagreb
124
37 Flag
37
Chi 3 C
2.36624
Chi 3 P
8.58681
Chi V 0
13.9127
Chi V 1
7.90853
Chi V 2
6.86148
C Count
19
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.81944
Mol Log P
3.022700000000003
N Count
1
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
89.597
Chi 3 Ch
0
Dipole X
5.96641
Dipole Y
-5.93593
Dipole Z
0.21199
Iac Mean
1.39491
In Ch Ikey
CLWOXNLVWMXBRD-QGZVFWFLSA-O
Is Chiral
0
Suppress
0
Admet Bbb
-0.319
Chi V 3 C
1.53211
Chi V 3 P
4.96627
Es Sum D O
0
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
1
Hbd Count
2
Iac Total
65.5611
Jurs Rasa
0.76481
Jurs Rncg
0.26319
Jurs Rncs
13.8182
Jurs Rpcg
0.2244
Jurs Rpcs
0
Jurs Rpsa
0.23518
Jurs Sasa
508.432
Jurs Tasa
388.857
Jurs Tpsa
119.575
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.74
Shadow Xz
57.576
Shadow Yz
33.9804
Shadow Nu
2.94836
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/16.化湿药(9-9)/厚朴/structure/magnocurarine.mol2
Chi V 3 Ch
0
Dipole Mag
8.41892
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
19.658
Es Sum Ss O
5.246
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1488
Kappa 2 Am
6.05654
Kappa 3 Am
3.16397
Num Hdonors
2
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.209
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.646
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
6.044
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-32.1426
Jurs Dpsa 3
56.6684
Jurs Fnsa 1
0.5316
Jurs Fnsa 2
-0.72894
Jurs Fnsa 3
-0.09486
Jurs Fpsa 1
0.46839
Jurs Fpsa 2
0.30169
Jurs Fpsa 3
0.0166
Jurs Pnsa 1
270.287
Jurs Pnsa 2
-370.615
Jurs Pnsa 3
-48.2257
Jurs Ppsa 1
238.145
Jurs Ppsa 3
8.44265
Jurs Wnsa 1
137.423
Jurs Wnsa 2
-188.433
Jurs Wnsa 3
-24.5195
Jurs Wpsa 1
121.081
Jurs Wpsa 3
4.29251
Num Pi Bonds
0
Admet Psa 2 D
50.561
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
2
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.889
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.263
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0.874
Nplus O Count
4
Num H Donors
2
Admet Alog P98
2.056
Admet Ext Ppb
-23.8843
Drug Likeness
0.856
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
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
24
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
2.83916
Shadow Xyfrac
0.57741
Shadow Xzfrac
0.63632
Shadow Yzfrac
0.66692
Strain Energy
36.88
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
1
Molecular Mass
314.176
Molecular Sasa
522.868
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.3332
Shadow Ylength
9.1973
Shadow Zlength
5.53975
Admet Bbb Level
2
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC)C
Molecular Savol
455.454
Num Atom Classes
20
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.65159
Admet Solubility
-2.614
Canonical Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC)C
Herb Alias Names
6801-40-7(1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-olCHEBI:80846DTXSID10218199Isoquinolinium, 1,2,3,4-tetrahydro-7-hydroxy-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-, (R)-(1R)-1-((4-hydroxyphenyl)methyl)-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-olSDCCGMLS-0066966.P001CHEMBL1187634DTXCID80140690
Minimized Energy
4.53
Molecular Weight
314.180
Molecular Volume
268.91
Molecular Weight
314.4 g/mol
Molecule Formula
C19H24NO3+
Num Macro Chains
0
Molecular Formula
C19H24NO3+
Molecular Formula
C19H24NO3+
Molecular Formula
C19H24NO3+
Num Rotatable Bonds
3
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
1
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
83.0319
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.457
Admet Ext Hepatotoxic
-4.25365
Admet Unknown Alog P98
0
Molecular Surface Area
346.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.158
Admet Ext Ppb Applicability#Md
8.91107
Fda Maximum Daily Dose (Fdamdd)
0.959
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8938
Admet Ext Ppb Applicability#Mdpvalue
0.997814
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
9.12853
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.4e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.393278
Quantitative Estimate Of Drug Likeness（Qed）
0.856