ITCMDBv1
IngredientID 522

2,3-dimethoxy-9,10-dihydroxy-n-methyl-tetrahydroprotoberberine quaternary salt

C20H24NO4+

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: 7Ingredient: 1Target: 1Links: 9
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
522
Core Entity Id
3774
Source Entity Count
1
Preferred Name
2,3-dimethoxy-9,10-dihydroxy-n-methyl-tetrahydroprotoberberine quaternary salt
Name En
Pubchem Id
5316854
Smiles Canonical
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC
Molecular Formula
C20H24NO4+
Molecular Weight
342.4150
Inchikey
BGWQPJBRBKPLEO-UHFFFAOYSA-O
Inchi
InChI=1S/C20H23NO4/c1-21-7-6-13-9-18(24-2)19(25-3)10-14(13)16(21)8-12-4-5-17(22)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1
Isomeric Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC
Cas Id
Ob Score
Mol Logp
2.9151
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
2
Drug Likeness
0.6510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
2,3-Dimethoxy-9,10-Dihydroxy-N-Methyl-Tetrahydroprotoberberine Quaternary Salt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dimethoxy-9,10-dihydroxy-N-methyl-tetrahydroprotoberbe-rine quaternary salt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Dimethoxy-9,10-dihydroxy-N-methyl-tetrahydroprotoberberine quaternary salt
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-dimethoxy-9,10-dihydroxy-n-methyl-tetrahydroprotoberberine quaternary salt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dimethoxy-9,10-dihydroxy-n-methyl-tetrahydroprotoberberine quaternary salt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
海南青牛胆
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HAI NAN QING NIU DAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Hainan Tinospora
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
Haitinosporine
Role
alias
Source
HERB_v2
Preferred
No
Name
Haitinosporine
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

2,3-Dimethoxy-9,10-dihydroxy-N-methyl-tetrahydroprotoberbe-rine quaternary salt海南青牛胆HAI NAN QING NIU DANHainan Tinospora2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diolHaitinosporine

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004059
Npass
NPC293305
Tcmid
6218
Sym Map
SMIT20503
Pub Chem
5316854
Tcmbank
TCMBANKIN036730
Etcm Ingredient
2,3-Dimethoxy-9,10-dihydroxy-N-methyl-tetrahydroprotoberberine quaternary salt
Itcmdb Generated
ITX-INGREDIENT-B44B2C64B56EITX-INGREDIENT-C201CD6413E4ITX-INGREDIENT-ED6DD6B72B04

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H23NO4/c1-21-7-6-13-9-18(24-2)19(25-3)10-14(13)16(21)8-12-4-5-17(22)20(23)15(12)11-21/h4-5,9-10,16H,6-8,11H2,1-3H3,(H-,22,23)/p+1
Mol Wt
342.415
Mol Log P
2.915100000000002
Version
v2
In Ch Ikey
BGWQPJBRBKPLEO-UHFFFAOYSA-O
Suppress
0
Tcm Name
海南青牛胆
Tcm Name2
HAI NAN QING NIU DAN
Mol2 Path
/TCM_database/2007_3d_all/06219.mol2
Reference
408
Num Hdonors
2
Tcm Name En
Hainan Tinospora
Drug Likeness
0.651
Num Hacceptors
4
Isomeric Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC
Canonical Smiles
C[N+]12CCC3=CC(=C(C=C3C1CC4=C(C2)C(=C(C=C4)O)O)OC)OC
Herb Alias Names
Haitinosporine2,3-dimethoxy-7-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-9,10-diol
Molecular Weight
342.170
Molecular Formula
C20H24NO4+
Molecular Formula
C20H24NO4+
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.651