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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28968
- Core Entity Id
- 35384
- Source Entity Count
- 1
- Preferred Name
- Palmatine chloride
- Name En
- Pubchem Id
- 73442
- Smiles Canonical
- COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]
- Molecular Formula
- C21H22ClNO4
- Molecular Weight
- 387.8630
- Inchikey
- RLQYRXCUPVKSAW-UHFFFAOYSA-M
- Inchi
- InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
- Isomeric Smiles
- COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]
- Cas Id
- Ob Score
- Mol Logp
- 0.3888
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmatine Chloride
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Palmatine Chloride
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Palmatine chloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmatine chloride
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Palmatine chloride
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
palmatine chloride
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10605-02-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
10605-02-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00016656
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00016656
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC209407
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC209407
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmatine (chloride)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmatine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmatine hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmatine hydrochloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZJ6W8881Z8
Role
alias
Source
HERB_v2
Preferred
No
Name
ZJ6W8881Z8
Role
alias
Source
itcmdb_public
Preferred
No
Name
chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
chloride
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10605-02-42,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chloride2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chlorideMFCD00016656NSC209407Palmatine (chloride)Palmatine hydrochlorideZJ6W8881Z8chloride
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038667
Npass
NPC36229
Sym Map
SMIT25989
Tcm Id
20543
Pub Chem
73442
Tcmbank
TCMBANKIN033557
Etcm Ingredient
Palmatine chloride
Itcmdb Generated
ITX-INGREDIENT-C0A45A4F6837
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C21H22NO4.ClH/c1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;/h5-6,9-12H,7-8H2,1-4H3;1H/q+1;/p-1
Mol Wt
387.8630000000002
Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]
Mol Log P
0.3887999999999998
Version
v2
In Ch Ikey
RLQYRXCUPVKSAW-UHFFFAOYSA-M
Suppress
0
Num Hdonors
0
Drug Likeness
0.607
Num Hacceptors
4
Isomeric Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]
Canonical Smiles
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.[Cl-]
Herb Alias Names
Palmatine chloride10605-02-4Palmatine hydrochloridePalmatine (chloride)2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium chlorideMFCD000166562,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium chlorideZJ6W8881Z82,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-iumchlorideNSC209407
Molecular Weight
387.120
Molecular Weight
387.9 g/mol
Molecule Formula
C21H22ClNO4
Molecular Formula
C21H22ClNO4
Molecular Formula
C21H22ClNO4
Molecular Formula
C21H22ClNO4
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.617
Quantitative Estimate Of Drug Likeness（Qed）
0.675