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Herb: 4Ingredient: 1Target: 12Links: 16
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27726
- Core Entity Id
- 34000
- Source Entity Count
- 1
- Preferred Name
- N-methylheliamine
- Name En
- Pubchem Id
- 27694
- Smiles Canonical
- CN1CCC2=CC(=C(C=C2C1)OC)OC
- Molecular Formula
- C12H17NO2
- Molecular Weight
- 207.2730
- Inchikey
- TXPPKWZEHFNZOE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
- Isomeric Smiles
- CN1CCC2=CC(=C(C=C2C1)OC)OC
- Cas Id
- 16620-96-5
- Ob Score
- 33.9946
- Mol Logp
- 1.6917
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7360
- Polar Surface Area
- 21.7000
- Molecular Volume
- 183.1600
- Alogp
- 1.9450
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
N-Methylheliamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-methylheliamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-methylheliamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
16620-96-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
16620-96-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-280726
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-280726
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylcorypalline
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylcorypalline
Role
alias
Source
itcmdb_public
Preferred
No
Name
UK294JA983
Role
alias
Source
HERB_v2
Preferred
No
Name
UK294JA983
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Methyl-corypalline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
莲子心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LIAN ZI XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hindu Lotus PIumuIe
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinoline16620-96-56,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolineISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-NSC-280726O-MethylcorypallineUK294JA983N-Methyl-corypalline莲子心LIAN ZI XINHindu Lotus PIumuIe
Cross References
Trusted external identifiers retained for this final record.
Cas
16620-96-5
Herb
HBIN037091HBIN037077
Npass
NPC160193
Tcmid
14246254985601
Tcmsp
MOL009162
Sym Map
SMIT10329SMIT16569
Tcm Id
2272
Pub Chem
27694
Tcmbank
TCMBANKIN028029TCMBANKIN061321
Etcm Ingredient
N-Methyl-corypalline
Itcmdb Generated
ITX-INGREDIENT-8B1745D2334AITX-INGREDIENT-9D85D8EC56F4
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.97355
Jx
2.31814
Jy
2.4338
Bic
0.7
Cic
0.93333
Phi
3.04785
Sic
0.7611
Log D
1.547
Sc 0
15
Sc 1
16
Sc 2
22
Type
Other ingredients
Alog P
1.945
Chi 0
10.8365
Chi 1
7.24071
Chi 2
6.24644
In Ch I
InChI=1S/C12H17NO2/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13/h6-7H,4-5,8H2,1-3H3
Mol Wt
207.2729999999999
Pmi X
67.7506
Cas Id
16620-96-5
Energy
14.28
Sc 3 C
5
Sc 3 P
29
Smiles
CN1CCC2=CC(=C(C=C2C1)OC)OCN1(C([H])([H])[H])C([H])([H])c(c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c2C([H])([H])C1([H])[H]
Zagreb
76
Chi 3 C
0.95534
Chi 3 P
5.32846
Chi V 0
9.53973
Chi V 1
5.16622
Chi V 2
3.96368
Kappa 1
11.4844
Kappa 2
4.88842
Kappa 3
2.39714
Mol Log P
1.6917
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
60.836
Chi 3 Ch
0
Dipole X
-1.77602
Dipole Y
-0.874
Dipole Z
-0.2545
Iac Mean
1.42167
In Ch Ikey
TXPPKWZEHFNZOE-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.9946050633.995
Suppress
0
Tcm Name
莲子心
Admet Bbb
0.112
Chi V 3 C
0.54558
Chi V 3 P
2.9089
Es Sum D O
0
Es Sum T N
0
E Adj Equ
169.466
E Adj Mag
240.215
Hba Count
2
Hbd Count
0
Iac Total
45.4936
Jurs Rasa
0.88486
Jurs Rncg
0.3041
Jurs Rncs
5.3438
Jurs Rpcg
0.32769
Jurs Rpcs
2.3744
Jurs Rpsa
0.11513
Jurs Sasa
377.222
Jurs Tasa
333.789
Jurs Tpsa
43.4331
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
61.3418
Shadow Xz
32.761
Shadow Yz
26.924
Shadow Nu
2.70055
Tcm Name2
LIAN ZI XIN
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2003_3d_all/5567.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.9957
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
10.584
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.6123
Kappa 2 Am
4.30801
Kappa 3 Am
2.04411
Num Hdonors
0
Num Chains
3
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
4.185
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.388
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
5.495
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.313
Jurs Dpsa 1
15.0162
Jurs Dpsa 3
24.7168
Jurs Fnsa 1
0.48009
Jurs Fnsa 2
-0.54711
Jurs Fnsa 3
-0.04555
Jurs Fpsa 1
0.5199
Jurs Fpsa 2
0.16669
Jurs Fpsa 3
0.01997
Jurs Pnsa 1
181.103
Jurs Pnsa 2
-206.379
Jurs Pnsa 3
-17.1816
Jurs Ppsa 1
196.119
Jurs Ppsa 3
7.53517
Jurs Wnsa 1
68.3161
Jurs Wnsa 2
-77.8509
Jurs Wnsa 3
-6.48129
Jurs Wpsa 1
73.9806
Jurs Wpsa 3
2.84243
Num Pi Bonds
0
Tcm Name En
Hindu Lotus PIumuIe
Admet Psa 2 D
21.212
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
3.198
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
1.945
Admet Ext Ppb
-4.93705
Drug Likeness
0.736
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
2.20089
Shadow Xyfrac
0.62094
Shadow Xzfrac
0.74285
Shadow Yzfrac
0.73602
Strain Energy
15.26
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
207.126
Molecular Sasa
406.277
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9132
Shadow Ylength
9.05207
Shadow Zlength
4.04109
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2C1)OC)OC
Molecular Savol
351.981
Molecule Weight
207.3
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.09662
Admet Solubility
-2.951
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1)OC)OC
Herb Alias Names
O-Methylcorypalline16620-96-56,7-Dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolineISOQUINOLINE, 1,2,3,4-TETRAHYDRO-6,7-DIMETHOXY-2-METHYL-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolineUK294JA983NSC-280726Isoquinoline,1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-
Minimized Energy
-0.98
Molecular Weight
207.130
Molecular Volume
183.16
Molecular Weight
207.269207.27 g/mol
Num Macro Chains
0
Molecular Formula
C12H17NO2
Molecular Formula
C12H17NO2
Molecular Formula
C12H17NO2
Num Rotatable Bonds
2
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
2
Molecular Polar Sasa
23.8379
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.14
Admet Ext Hepatotoxic
-2.12701
Admet Unknown Alog P98
0
Molecular Surface Area
239.95
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
3
Molecular Polar Surface Area
21.7
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.058
Admet Ext Ppb Applicability#Md
9.22015
Fda Maximum Daily Dose (Fdamdd)
0.450
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.1854
Admet Ext Ppb Applicability#Mdpvalue
0.991873
Molecular Fractional Polar Surface Area
0.09
Admet Ext Hepatotoxic Applicability#Md
8.5716
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.088631
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.67165
Quantitative Estimate Of Drug Likeness（Qed）
0.736