Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Target: 12Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36816
- Core Entity Id
- 44119
- Source Entity Count
- 1
- Preferred Name
- Worenine
- Name En
- Pubchem Id
- 20055073
- Smiles Canonical
- CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
- Molecular Formula
- C20H16NO4+
- Molecular Weight
- 334.3510
- Inchikey
- LCXREBMNASQAOC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1
- Isomeric Smiles
- CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
- Cas Id
- 38763-29-0
- Ob Score
- 45.8332
- Mol Logp
- 3.1162
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5920
- Polar Surface Area
- 44.0000
- Molecular Volume
- 218.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Worenine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Worenine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Worenine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Worenine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
worenine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
24-METHYL-5,7,18,20-TETRAOXA-13??-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)(1)]TETRACOSA-1(24),2,4(8),9,13,15,17(21),22-OCTAEN-13-YLIUM
Role
alias
Source
TCMBank
Preferred
No
Name
24-methyl-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
24-methyl-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
38763-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
38763-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
38763-29-0
Role
alias
Source
TCMBank
Preferred
No
Name
5,6-Dihydro-14-methylbis(1,3)benzodioxolo(5,6-a:5,6-g)quinolizinium
Role
alias
Source
HERB_v2
Preferred
No
Name
5,6-Dihydro-14-methylbis(1,3)benzodioxolo(5,6-a:5,6-g)quinolizinium
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,6-Dihydro-14-methylbis(1,3)benzodioxolo(5,6-a:5,6-g)quinolizinium
Role
alias
Source
TCMBank
Preferred
No
Name
AK608329
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030573603
Role
alias
Source
TCMBank
Preferred
No
Name
Bis(1,3)benzodioxolo(5,6-a:5',6'-g)quinolizinium, 5,6-dihydro-14-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bis(1,3)benzodioxolo(5,6-a:5',6'-g)quinolizinium, 5,6-dihydro-14-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Bis(1,3)benzodioxolo(5,6-a:5',6'-g)quinolizinium, 5,6-dihydro-14-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17083
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80913
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0701381
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-039-339-206
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2584351
Role
alias
Source
TCMBank
Preferred
No
Name
STF4A6F4EH
Role
alias
Source
itcmdb_public
Preferred
No
Name
STF4A6F4EH
Role
alias
Source
HERB_v2
Preferred
No
Name
STF4A6F4EH
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-STF4A6F4EH
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-STF4A6F4EH
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-STF4A6F4EH
Role
alias
Source
HERB_v2
Preferred
No
Name
Worenin
Role
alias
Source
TCMBank
Preferred
No
Name
Worenine
Role
alias
Source
TCMBank
Preferred
No
Name
Worenine [MI]
Role
alias
Source
TCMBank
Preferred
No
Name
Worenine [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
Worenine [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Worenine cation
Role
alias
Source
TCMBank
Preferred
No
Name
Worenine cation
Role
alias
Source
itcmdb_public
Preferred
No
Name
Worenine cation
Role
alias
Source
HERB_v2
Preferred
No
Name
Worenine ion
Role
alias
Source
TCMBank
Preferred
No
Name
Worenine ion
Role
alias
Source
itcmdb_public
Preferred
No
Name
Worenine ion
Role
alias
Source
HERB_v2
Preferred
No
Name
Woreninechloride
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC12153738
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
24-METHYL-5,7,18,20-TETRAOXA-13??-AZAHEXACYCLO[11.11.0.0(2),(1)?.0?,?.0(1)?,(2)(3).0(1)?,(2)(1)]TETRACOSA-1(24),2,4(8),9,13,15,17(21),22-OCTAEN-13-YLIUM24-methyl-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-octaene38763-29-05,6-Dihydro-14-methylbis(1,3)benzodioxolo(5,6-a:5,6-g)quinoliziniumAK608329AKOS030573603Bis(1,3)benzodioxolo(5,6-a:5',6'-g)quinolizinium, 5,6-dihydro-14-methyl-C17083CHEBI:80913FT-0701381MolPort-039-339-206SCHEMBL2584351STF4A6F4EHUNII-STF4A6F4EHWoreninWorenine [MI]Worenine cationWorenine ionWoreninechlorideZINC12153738
Cross References
Trusted external identifiers retained for this final record.
Cas
38763-29-0
Herb
HBIN048396
Tcmid
22716
Tcmsp
MOL002668
Sym Map
SMIT01659SMIT04867
Tcm Id
102
Pub Chem
20055073
Tcmbank
TCMBANKIN046547
Etcm Ingredient
Worenine
Itcmdb Generated
ITX-INGREDIENT-BDD251464074
Attributes
Merged source attributes and domain-specific metadata.
Alog P
2
In Ch I
InChI=1S/C20H16NO4/c1-11-14-6-18-17(23-10-24-18)5-13(14)8-21-3-2-12-4-16-19(25-9-22-16)7-15(12)20(11)21/h4-8H,2-3,9-10H2,1H3/q+1
Mol Wt
334.3510000000001
Cas Id
38763-29-0
Smiles
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
37 Flag
37
C Count
20
Mol Log P
3.116220000000002
N Count
1
O Count
4
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
LCXREBMNASQAOC-UHFFFAOYSA-N
Ob Score
45.833181
Suppress
1
Mol2 Path
/TCM_database/2.清热药(64-64)/2.清热燥湿药(10-10)/黄连/structure/worenine.mol2
Num Hdonors
0
Num H Donors
1
Drug Likeness
0.592
Num Hacceptors
4
Isomeric Smiles
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
Molecule Weight
334.351|334.37
Num H Acceptors
4
Canonical Smiles
CC1=C2C3=CC4=C(C=C3CC[N+]2=CC5=CC6=C(C=C15)OCO6)OCO4
Herb Alias Names
38763-29-0Worenine ionWorenine cationWorenine [MI]UNII-STF4A6F4EHSTF4A6F4EH5,6-Dihydro-14-methylbis(1,3)benzodioxolo(5,6-a:5,6-g)quinoliziniumBis(1,3)benzodioxolo(5,6-a:5',6'-g)quinolizinium, 5,6-dihydro-14-methyl-24-methyl-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
Molecular Weight
334.110
Molecular Volume
218
Molecular Weight
334.3 g/mol
Molecule Formula
C20H16NO4+
Molecular Formula
C20H16NO4+
Molecular Formula
C20H16NO4+
Molecular Formula
C20H16NO4+
Num Rotatable Bonds
0
Link Ingredient Id
1659.0
Num Rotatable Bonds
0
Molecular Polar Surface Area
44
Fda Maximum Daily Dose (Fdamdd)
0.915
Quantitative Estimate Of Drug Likeness（Qed）
0.592