Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30851
- Core Entity Id
- 37474
- Source Entity Count
- 1
- Preferred Name
- Pseudocoptisine
- Name En
- Pubchem Id
- 15520811
- Smiles Canonical
- C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4
- Molecular Formula
- C19H14NO4+
- Molecular Weight
- 320.3240
- Inchikey
- IDEMWTMCJLNBDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1
- Isomeric Smiles
- C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4
- Cas Id
- 19716-67-7
- Ob Score
- 38.9736
- Mol Logp
- 2.8078
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5970
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudocoptisine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pseudocoptisine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudocoptisine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pseudocoptisine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudocoptisine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pseudocoptisine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
19716-67-7
Role
alias
Source
HERB_v2
Preferred
No
Name
19716-67-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
Role
alias
Source
HERB_v2
Preferred
No
Name
5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50030259
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50030259
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3343659
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3343659
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301187909
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301187909
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isocoptisine chloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Isocoptisine chloride
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094074
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094074
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11989187
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11989187
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.
19716-67-75,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaeneBDBM50030259CHEMBL3343659DTXSID301187909Isocoptisine chlorideNS00094074SCHEMBL11989187chloride
Cross References
Trusted external identifiers retained for this final record.
Cas
19716-67-7
Herb
HBIN041017
Npass
NPC135549
Tcmsp
MOL004225
Sym Map
SMIT06183
Pub Chem
15520811
Tcmbank
TCMBANKIN016579
Etcm Ingredient
pseudocoptisine
Itcmdb Generated
ITX-INGREDIENT-740900DF1DEE
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C19H14NO4/c1-2-20-8-13-6-18-17(22-9-23-18)5-12(13)3-15(20)14-7-19-16(4-11(1)14)21-10-24-19/h3-8H,1-2,9-10H2/q+1
Mol Wt
320.3240000000001
Cas Id
19716-67-7
Smiles
C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4
Mol Log P
2.8078
Version
v1,v2
In Ch Ikey
IDEMWTMCJLNBDH-UHFFFAOYSA-N
Ob Score
38.97355338.9735530238.974
Suppress
0
Num Hdonors
0
Drug Likeness
0.597
Num Hacceptors
4
Isomeric Smiles
C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4
Molecule Weight
320.34
Canonical Smiles
C1C[N+]2=CC3=CC4=C(C=C3C=C2C5=CC6=C(C=C51)OCO6)OCO4
Herb Alias Names
19716-67-7CHEMBL3343659Isocoptisine chloride5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaene5,7,18,20-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.017,21]tetracosa-1(24),2,4(8),9,13,15,17(21),22-octaenechlorideSCHEMBL11989187DTXSID301187909BDBM50030259NS00094074
Molecular Weight
320.090
Molecular Weight
320.3 g/mol
Molecular Formula
C19H14NO4+
Molecular Formula
C19H14NO4+
Molecular Formula
C19H14NO4+
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.928
Quantitative Estimate Of Drug Likeness（Qed）
0.597