ITCMDBv1
IngredientID 38301

(13as)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-9-ol

C20H23NO4

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Relationship Network

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

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Herb: 2Ingredient: 1Target: 15Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38301
Core Entity Id
63563
Source Entity Count
1
Preferred Name
(13as)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-9-ol
Name En
Pubchem Id
11282465
Smiles Canonical
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O
Molecular Formula
C20H23NO4
Molecular Weight
341.4070
Inchikey
DKBYSDUFSXFXMP-INIZCTEOSA-N
Inchi
InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O
Cas Id
27313-86-6
Ob Score
72.6470
Mol Logp
3.0735
Num H Donors
1
Num H Acceptors
5
Num Rotatable Bonds
3
Drug Likeness
0.9300
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
(13As)-2,3,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-9-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(13As)-2,3,10-Trimethoxy-6,8,13,13A-Tetrahydro-5H-Isoquinolino[2,1-B]Isoquinolin-9-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(13as)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-9-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(13as)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5h-isoquinolino[2,1-b]isoquinolin-9-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(S)-2-methylscoulerine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-2-methylscoulerine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-tetrahydropalmatrubine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-tetrahydropalmatrubine
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50429053
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50429053
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL522746
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL522746
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20759895
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20759895
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrahydropalmatrubine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrahydropalmatrubine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(S)-2-methylscoulerine(S)-tetrahydropalmatrubineBDBM50429053CHEMBL522746SCHEMBL20759895Tetrahydropalmatrubine

Cross References

Trusted external identifiers retained for this final record.

Cas
27313-86-6
Herb
HBIN001133
Npass
NPC278799
Tcmsp
MOL006419
Sym Map
SMIT08039
Pub Chem
11282465
Tcmbank
TCMBANKIN020752
Etcm Ingredient
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
Itcmdb Generated
ITX-INGREDIENT-FA31084233D2

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H23NO4/c1-23-17-5-4-12-8-16-14-10-19(25-3)18(24-2)9-13(14)6-7-21(16)11-15(12)20(17)22/h4-5,9-10,16,22H,6-8,11H2,1-3H3/t16-/m0/s1
Mol Wt
341.407
Cas Id
27313-86-6
Mol Log P
3.073500000000001
Version
v1,v2
In Ch Ikey
DKBYSDUFSXFXMP-INIZCTEOSA-N
Ob Score
72.64772.64738772.64738732
Suppress
0
Num Hdonors
1
Drug Likeness
0.93
Num Hacceptors
5
Isomeric Smiles
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O
Molecule Weight
341.44
Canonical Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)OC)C=C1)O
Herb Alias Names
Tetrahydropalmatrubine(S)-2-methylscoulerine(S)-tetrahydropalmatrubineCHEMBL522746SCHEMBL20759895BDBM50429053
Molecular Weight
341.160
Molecular Weight
341.4
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Molecular Formula
C20H23NO4
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.930