ITCMDBv1
IngredientID 43908

N-methylisosalsoline

C12H17NO2

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Herb: 7Ingredient: 1Target: 16Links: 23
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
43908
Core Entity Id
86919
Source Entity Count
1
Preferred Name
N-methylisosalsoline
Name En
Pubchem Id
40091
Smiles Canonical
CC1C2=CC(=C(C=C2CCN1C)OC)O
Molecular Formula
C12H17NO2
Molecular Weight
207.2730
Inchikey
QFSVLNAGJRAZFV-MRVPVSSYSA-N
Inchi
InChI=1S/C12H17NO2/c1-8-10-7-11(14)12(15-3)6-9(10)4-5-13(8)2/h6-8,14H,4-5H2,1-3H3/t8-/m1/s1
Isomeric Smiles
C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O
Cas Id
Ob Score
32.3147
Mol Logp
1.9497
Num H Donors
1
Num H Acceptors
3
Num Rotatable Bonds
1
Drug Likeness
0.7640
Polar Surface Area
32.7000
Molecular Volume
182.1300
Alogp
2.0970

Names

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

Name
(1R)-6-Methoxy-1,2-Dimethyl-3,4-Dihydro-1H-Isoquinolin-7-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Methylisosalsoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R)-6-Methoxy-1,2-Dimethyl-3,4-Dihydro-1H-Isoquinolin-7-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1R)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1r)-6-methoxy-1,2-dimethyl-3,4-dihydro-1h-isoquinolin-7-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r)-6-methoxy-1,2-dimethyl-3,4-dihydro-1h-isoquinolin-7-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-Methyl-Corypalline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-Methyl-corypalline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-Methyl-corypalline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-Methylisosalsoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylisosalsoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylisosalsoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-methylisosalsoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS004902054
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS004902054
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylisosalsoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methylisosalsoline
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methyl-1-Methyl-Corypalline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methyl-1-methyl-corypalline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
n-methyl-1-methyl-corypalline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MBKGA
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016038055
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC2005324
Role
alias
Source
TCMBank
Preferred
No
Name
DONG BEI YAN HU SUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Amur CorydaIis
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(1R)-6-Methoxy-1,2-Dimethyl-3,4-Dihydro-1H-Isoquinolin-7-Ol1-Methyl-Corypalline1,2-dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-olAKOS004902054N-Methyl-1-Methyl-Corypalline(1S)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-olAC1MBKGAAKOS016038055ZINC2005324DONG BEI YAN HU SUOAmur CorydaIis

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN002796HBIN003163HBIN037098HBIN037059
Npass
NPC23860NPC28766NPC19163
Tcmid
142453633325497
Tcmsp
MOL009161
Sym Map
SMIT10328SMIT16568SMIT25626SMIT18881
Pub Chem
40091400932752120
Tcmbank
TCMBANKIN009019TCMBANKIN013162TCMBANKIN050289TCMBANKIN060339TCMBANKIN005981TCMBANKIN051395
Etcm Ingredient
(1R)-6-methoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-ol1-Methyl-corypalline
Itcmdb Generated
ITX-INGREDIENT-A4FD98B21D38ITX-INGREDIENT-CBFC6BADCD12ITX-INGREDIENT-DE749136AE9DITX-INGREDIENT-EDC61B9162F4ITX-INGREDIENT-F064F0A1238EITX-INGREDIENT-890B5B63897B

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50689
Jx
2.39711
Jy
2.4943
Bic
0.82555
Cic
0.39999
Phi
2.77826
Sic
0.89761
Log D
1.047
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
2.097
Chi 0
10.9996
Chi 1
7.13022
Chi 2
6.4547
In Ch I
InChI=1S/C12H17NO2/c1-8-10-7-11(14)12(15-3)6-9(10)4-5-13(8)2/h6-8,14H,4-5H2,1-3H3/t8-/m1/s1
Mol Wt
207.273
Pmi X
58.1234
Energy
15.06
Sc 3 C
6
Sc 3 P
31
Smiles
CC1C2=CC(=C(C=C2CCN1C)OC)O
Zagreb
78
Chi 3 C
1.13327
Chi 3 P
5.74977
Chi V 0
9.44894
Chi V 1
5.23189
Chi V 2
4.12945
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.09781
Mol Log P
1.9497
Sc 3 Ch
0
Version
v1,v2v2
Alog P Mr
60.485
Chi 3 Ch
0
Dipole X
-1.77697
Dipole Y
0.34669
Dipole Z
-0.32504
Iac Mean
1.42167
In Ch Ikey
QFSVLNAGJRAZFV-MRVPVSSYSA-N
Is Chiral
0
Ob Score
32.3146932.3146904432.315
Suppress
0
Tcm Name
东北延胡索
Admet Bbb
-0.03
Chi V 3 C
0.62054
Chi V 3 P
3.28579
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
1
Hbd Count
1
Iac Total
45.4936
Jurs Rasa
0.80764
Jurs Rncg
0.3008
Jurs Rncs
14.0524
Jurs Rpcg
0.3695
Jurs Rpcs
2.49885
Jurs Rpsa
0.19235
Jurs Sasa
370.524
Jurs Tasa
299.251
Jurs Tpsa
71.2734
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
60.1404
Shadow Xz
35.1325
Shadow Yz
23.6448
Shadow Nu
2.69969
Tcm Name2
DONG BEI YAN HU SUO
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2007_3d_all/14252.mol2
Reference
1478, 1479
Chi V 3 Ch
0
Dipole Mag
1.83941
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
9.727
Es Sum Ss O
5.109
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6123
Kappa 2 Am
3.92696
Kappa 3 Am
1.78149
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.78
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.306
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
5.845
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.285
Jurs Dpsa 1
-137.21
Jurs Dpsa 3
34.1074
Jurs Fnsa 1
0.68515
Jurs Fnsa 2
-0.81579
Jurs Fnsa 3
-0.07977
Jurs Fpsa 1
0.31484
Jurs Fpsa 2
0.08929
Jurs Fpsa 3
0.01228
Jurs Pnsa 1
253.867
Jurs Pnsa 2
-302.267
Jurs Pnsa 3
-29.5538
Jurs Ppsa 1
116.657
Jurs Ppsa 3
4.55359
Jurs Wnsa 1
94.064
Jurs Wnsa 2
-111.997
Jurs Wnsa 3
-10.9504
Jurs Wpsa 1
43.2243
Jurs Wpsa 3
1.68721
Num Pi Bonds
0
Tcm Name En
Amur Corydalis
Admet Psa 2 D
33.098
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.078
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.366
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.097
Admet Ext Ppb
-5.06014
Drug Likeness
0.764
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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
1
Es Sum Sssss P
0
Num Hacceptors
3
Num Fragments
1
Num Hydrogens
17
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
2.08281
Shadow Xyfrac
0.69646
Shadow Xzfrac
0.72492
Shadow Yzfrac
0.73923
Strain Energy
15.11
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
207.126
Molecular Sasa
394.813
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4384
Shadow Ylength
7.54922
Shadow Zlength
4.23693
Admet Bbb Level
2
Isomeric Smiles
C[C@@H]1C2=CC(=C(C=C2CCN1C)OC)O
Molecular Savol
342.344
Molecule Weight
207.3
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.55521
Admet Solubility
-2.721
Canonical Smiles
CC1C2=CC(=C(C=C2CCN1C)OC)O
Herb Alias Names
N-MethylisosalsolineAKOS0049020541,2-dimethyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
Minimized Energy
-0.05
Molecular Weight
207.130
Molecular Volume
182.13
Molecular Weight
207.27 g/mol207.3
Num Macro Chains
0
Molecular Formula
C12H17NO2
Molecular Formula
C12H17NO2
Molecular Formula
C12H17NO2
Num Rotatable Bonds
1
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
53.3087
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-1.781
Admet Ext Hepatotoxic
-0.721322
Admet Unknown Alog P98
0
Molecular Surface Area
234.32
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
32.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.135
Admet Ext Ppb Applicability#Md
10.0997
Fda Maximum Daily Dose (Fdamdd)
0.9000.944
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0583
Admet Ext Ppb Applicability#Mdpvalue
0.879333
Molecular Fractional Polar Surface Area
0.139
Admet Ext Hepatotoxic Applicability#Md
9.86425
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.107351
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.119464
Quantitative Estimate Of Drug Likeness（Qed）
0.764