ITCMDBv1
IngredientID 39934

(1r)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline

C20H25NO3

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Herb: 1Ingredient: 1Target: 23Links: 24
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
39934
Core Entity Id
77964
Source Entity Count
1
Preferred Name
(1r)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline
Name En
Pubchem Id
821338
Smiles Canonical
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC
Molecular Formula
C20H25NO3
Molecular Weight
327.4240
Inchikey
LZJWNVLTWYMMDJ-GOSISDBHSA-N
Inchi
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC)OC
Cas Id
1934-93-6
Ob Score
52.9550
Mol Logp
3.4841
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
5
Drug Likeness
0.8410
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(1R)-6,7-Dimethoxy-1-(4-Methoxybenzyl)-2-Methyl-3,4-Dihydro-1H-Isoquinoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1R)-6,7-Dimethoxy-1-(4-Methoxybenzyl)-2-Methyl-3,4-Dihydro-1H-Isoquinoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1r)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1r)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1h-isoquinoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(-)-O-METHYLARMEPAVINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
TCMBank
Preferred
No
Name
(1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
5701-00-8
Role
alias
Source
HERB_v2
Preferred
No
Name
5701-00-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(-)-O-METHYLARMEPAVINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-(-)-O-METHYLARMEPAVINE
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Methylarmepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylarmepavine, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Methylarmepavine, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oprea1_382771
Role
alias
Source
TCMBank
Preferred
No
Name
R-O-Methylarmepavine
Role
alias
Source
HERB_v2
Preferred
No
Name
R-O-Methylarmepavine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V8Z37NT8TT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V8Z37NT8TT
Role
alias
Source
itcmdb_public
Preferred
No
Name
V8Z37NT8TT
Role
alias
Source
HERB_v2
Preferred
No
Name
V8Z37NT8TT
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-O-METHYLARMEPAVINE(1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline5701-00-8D-(-)-O-METHYLARMEPAVINEIsoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-, (R)-O-MethylarmepavineO-Methylarmepavine, (R)-Oprea1_382771R-O-MethylarmepavineUNII-V8Z37NT8TTV8Z37NT8TT

Cross References

Trusted external identifiers retained for this final record.

Cas
1934-93-6
Herb
HBIN003162
Tcmsp
MOL009167
Sym Map
SMIT10333
Pub Chem
821338
Tcmbank
TCMBANKIN035483
Etcm Ingredient
(1R)-6,7-dimethoxy-1-(4-methoxybenzyl)-2-methyl-3,4-dihydro-1H-isoquinoline
Itcmdb Generated
ITX-INGREDIENT-CA5A772CF2A9

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H25NO3/c1-21-10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22-2)8-6-14/h5-8,12-13,18H,9-11H2,1-4H3/t18-/m1/s1
Mol Wt
327.4240000000001
Cas Id
1934-93-6
Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC
Mol Log P
3.484100000000002
Version
v1,v2
In Ch Ikey
LZJWNVLTWYMMDJ-GOSISDBHSA-N
Ob Score
52.95552.95536952.95536917
Suppress
0
Num Hdonors
0
Drug Likeness
0.841
Num Hacceptors
4
Isomeric Smiles
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC)OC)OC
Molecule Weight
327.46
Canonical Smiles
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC)OC)OC
Herb Alias Names
O-MethylarmepavineO-Methylarmepavine, (R)-5701-00-8R-O-MethylarmepavineV8Z37NT8TTUNII-V8Z37NT8TT(1R)-6,7-dimethoxy-1-[(4-methoxyphenyl)methyl]-2-methyl-3,4-dihydro-1H-isoquinoline(-)-O-METHYLARMEPAVINED-(-)-O-METHYLARMEPAVINEIsoquinoline, 1,2,3,4-tetrahydro-6,7-dimethoxy-1-((4-methoxyphenyl)methyl)-2-methyl-, (R)-
Molecular Weight
327.180
Molecular Weight
327.42
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Molecular Formula
C20H25NO3
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.841