ITCMDBv1
IngredientID 2186

6-methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline

C13H16N2O

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 4Ingredient: 1Target: 4Links: 12
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2186
Core Entity Id
5618
Source Entity Count
1
Preferred Name
6-methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline
Name En
Pubchem Id
5319717
Smiles Canonical
COc1ccc2[nH]c3c(c2c1)CCN(C)C3
Molecular Formula
C13H16N2O
Molecular Weight
216.2840
Inchikey
WOIXRQJXGWXSBU-UHFFFAOYSA-N
Inchi
InChI=1S/C13H16N2O/c1-15-6-5-10-11-7-9(16-2)3-4-12(11)14-13(10)8-15/h3-4,7,14H,5-6,8H2,1-2H3
Isomeric Smiles
CN1CCC2=C(C1)NC3=C2C=C(C=C3)OC
Cas Id
Ob Score
Mol Logp
2.1644
Num H Donors
1
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.7910
Polar Surface Area
28.2600
Molecular Volume
183.5000
Alogp
2.3330

Names

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

Name
2-Methyl-6-methoxy-1,2,3,4-tetrahydro--beta-carboline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
6-methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
尼泊尔绒蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
NI BO ER LU RONG HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nepal Meconopsis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl-6-methoxy-1,2,3,4-tetrahydro-β-carboline
Role
alias
Source
TCMBank
Preferred
No
Name
5R59U3R5MP
Role
alias
Source
itcmdb_public
Preferred
No
Name
5R59U3R5MP
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Role
alias
Source
HERB_v2
Preferred
No
Name
6-methoxy-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Role
alias
Source
itcmdb_public
Preferred
No
Name
6582-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
6582-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228992
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228992
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylpinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Methylpinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL12083125
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL12083125
Role
alias
Source
itcmdb_public
Preferred
No
Name
TQP1248
Role
alias
Source
HERB_v2
Preferred
No
Name
TQP1248
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2-Methyl-6-methoxy-1,2,3,4-tetrahydro--beta-carboline2-Methyl-6-methoxy-1,2,3,4-tetrahydro-beta-carboline尼泊尔绒蒿NI BO ER LU RONG HAONepal Meconopsis2-methyl-6-methoxy-1,2,3,4-tetrahydro-β-carboline5R59U3R5MP6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole6-methoxy-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole6582-80-5CHEBI:228992N-MethylpinolineSCHEMBL12083125TQP1248

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN006010HBIN012503
Npass
NPC84539
Tcmid
145823166042221
Pub Chem
5319717
Tcmbank
TCMBANKIN039245
Etcm Ingredient
2-Methyl-6-methoxy-1,2,3,4-tetrahydro--beta-carboline
Itcmdb Generated
ITX-INGREDIENT-BA6C52B0BC16

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.875
Jx
2.12178
Jy
2.19916
Bic
0.85662
Cic
0.125
Phi
2.22854
Sic
0.96875
Log D
2.322
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.333
Chi 0
11.121
Chi 1
7.77518
Chi 2
7.08912
In Ch I
InChI=1S/C13H16N2O/c1-15-6-5-10-11-7-9(16-2)3-4-12(11)14-13(10)8-15/h3-4,7,14H,5-6,8H2,1-2H3
Mol Wt
216.284
Pmi X
42.9552
Energy
42.86
Sc 3 C
6
Sc 3 P
36
Smiles
c1([H])c([H])c(n([H])c2c3C([H])([H])C([H])([H])N(C([H])([H])[H])C2([H])[H])c3c([H])c1OC([H])([H])[H]
Zagreb
88
Chi 3 C
1.09829
Chi 3 P
6.19291
Chi V 0
9.70883
Chi V 1
5.63718
Chi V 2
4.4814
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.96604
Mol Log P
2.1644
Sc 3 Ch
0
Alog P Mr
65.186
Chi 3 Ch
0
Dipole X
2.12264
Dipole Y
0.73889
Dipole Z
0.17091
Iac Mean
1.43419
In Ch Ikey
WOIXRQJXGWXSBU-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
尼泊尔绒蒿
Admet Bbb
0.134
Chi V 3 C
0.61276
Chi V 3 P
3.37324
Es Sum D O
0
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
1
Iac Total
45.8943
Jurs Rasa
0.85041
Jurs Rncg
0.33182
Jurs Rncs
7.89283
Jurs Rpcg
0.38789
Jurs Rpcs
2.62323
Jurs Rpsa
0.14958
Jurs Sasa
387.107
Jurs Tasa
329.2
Jurs Tpsa
57.9065
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
62.4724
Shadow Xz
40.9105
Shadow Yz
19.9621
Shadow Nu
3.39333
Tcm Name2
NI BO ER LU RONG HAO
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/5758.mol2
Reference
1513
Chi V 3 Ch
0
Dipole Mag
2.25406
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
5.279
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.87429
Kappa 2 Am
3.61105
Kappa 3 Am
1.56143
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.246
Es Sum Aa Nh
3.5
Es Sum Aaa C
2.545
Es Sum Aas C
3.761
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
3.878
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2.342
Jurs Dpsa 1
-99.2075
Jurs Dpsa 3
25.9898
Jurs Fnsa 1
0.62813
Jurs Fnsa 2
-0.66119
Jurs Fnsa 3
-0.05548
Jurs Fpsa 1
0.37186
Jurs Fpsa 2
0.07218
Jurs Fpsa 3
0.01166
Jurs Pnsa 1
243.157
Jurs Pnsa 2
-255.951
Jurs Pnsa 3
-21.4739
Jurs Ppsa 1
143.95
Jurs Ppsa 3
4.51591
Jurs Wnsa 1
94.1277
Jurs Wnsa 2
-99.0802
Jurs Wnsa 3
-8.3127
Jurs Wpsa 1
55.7239
Jurs Wpsa 3
1.74814
Num Pi Bonds
0
Tcm Name En
Nepal Meconopsis
Admet Psa 2 D
27.337
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
3.28
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
1
Admet Alog P98
2.333
Admet Ext Ppb
0.953618
Drug Likeness
0.791
Es Count Aa Ch
3
Es Count Aa Nh
1
Es Count Aaa C
2
Es Count Aas C
3
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
2
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
2
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.37148
Shadow Xyfrac
0.66252
Shadow Xzfrac
0.74396
Shadow Yzfrac
0.71836
Strain Energy
20.73
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
216.126
Molecular Sasa
406.608
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6602
Shadow Ylength
6.90287
Shadow Zlength
4.02558
Admet Bbb Level
1
Isomeric Smiles
CN1CCC2=C(C1)NC3=C2C=C(C=C3)OC
Molecular Savol
353.912
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
1.59547
Admet Solubility
-3.888
Canonical Smiles
CN1CCC2=C(C1)NC3=C2C=C(C=C3)OC
Herb Alias Names
6-methoxy-2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indoleN-Methylpinoline6582-80-55R59U3R5MPSCHEMBL12083125TQP1248CHEBI:2289926-Methoxy-2-methyl-1,2,3,4-tetrahydro-beta-carboline6-methoxy-2-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
Minimized Energy
22.13
Molecular Weight
216.130
Molecular Volume
183.5
Molecular Weight
216.279
Num Macro Chains
0
Molecular Formula
C13H16N2O
Molecular Formula
C13H16N2O
Molecular Formula
C13H16N2O
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
39.128
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.673
Admet Ext Hepatotoxic
1.98119
Admet Unknown Alog P98
0
Molecular Surface Area
233.99
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
28.26
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.096
Admet Ext Ppb Applicability#Md
11.0376
Fda Maximum Daily Dose (Fdamdd)
0.918
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.3839
Admet Ext Ppb Applicability#Mdpvalue
0.467163
Molecular Fractional Polar Surface Area
0.12
Admet Ext Hepatotoxic Applicability#Md
11.52
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001265
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001042
Quantitative Estimate Of Drug Likeness（Qed）
0.791