ITCMDBv1
IngredientID 412

2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one

C22H23NO5

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
412
Core Entity Id
3651
Source Entity Count
1
Preferred Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Name En
Pubchem Id
10362429
Smiles Canonical
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC
Molecular Formula
C22H23NO5
Molecular Weight
381.4280
Inchikey
YCRTZNIBHAKZMT-UHFFFAOYSA-N
Inchi
InChI=1S/C22H23NO5/c1-12-14-6-7-16(25-2)21(28-5)19(14)22(24)23-9-8-13-10-17(26-3)18(27-4)11-15(13)20(12)23/h6-7,10-11H,8-9H2,1-5H3
Isomeric Smiles
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC
Cas Id
102421-42-1
Ob Score
76.7680
Mol Logp
3.5674
Num H Donors
0
Num H Acceptors
6
Num Rotatable Bonds
4
Drug Likeness
0.6920
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2,3,9,10-Tetramethoxy-13-Methyl-5,6-Dihydroisoquinolino[2,1-B]Isoquinolin-8-One
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3,9,10-Tetramethoxy-13-Methyl-5,6-Dihydroisoquinolino[2,1-B]Isoquinolin-8-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
102421-42-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
102421-42-1
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763801
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040763801
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0897262
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0897262
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-79053
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-79053
Role
alias
Source
itcmdb_public
Preferred
No
Name
F94174
Role
alias
Source
HERB_v2
Preferred
No
Name
F94174
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N12279
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N12279
Role
alias
Source
itcmdb_public
Preferred
No
Name
yuanamide
Role
alias
Source
HERB_v2
Preferred
No
Name
yuanamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

102421-42-1AKOS040763801CS-0897262DA-79053F94174HY-N12279yuanamide

Cross References

Trusted external identifiers retained for this final record.

Cas
102421-42-1
Herb
HBIN003941
Tcmsp
MOL004234
Sym Map
SMIT06190
Pub Chem
10362429
Tcmbank
TCMBANKIN029215
Etcm Ingredient
2,3,9,10-tetramethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-8-one
Itcmdb Generated
ITX-INGREDIENT-44AE60D82509

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C22H23NO5/c1-12-14-6-7-16(25-2)21(28-5)19(14)22(24)23-9-8-13-10-17(26-3)18(27-4)11-15(13)20(12)23/h6-7,10-11H,8-9H2,1-5H3
Mol Wt
381.4280000000002
Cas Id
102421-42-1
Mol Log P
3.567420000000002
Version
v1,v2
In Ch Ikey
YCRTZNIBHAKZMT-UHFFFAOYSA-N
Ob Score
76.7679676.768
Suppress
0
Num Hdonors
0
Drug Likeness
0.692
Num Hacceptors
6
Isomeric Smiles
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC
Molecule Weight
381.46
Canonical Smiles
CC1=C2C3=CC(=C(C=C3CCN2C(=O)C4=C1C=CC(=C4OC)OC)OC)OC
Herb Alias Names
yuanamide102421-42-1HY-N12279AKOS040763801DA-79053CS-0897262F94174
Molecular Weight
381.160
Molecular Weight
381.42
Molecular Formula
C22H23NO5
Molecular Formula
C22H23NO5
Molecular Formula
C22H23NO5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.692