Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35088
- Core Entity Id
- 42186
- Source Entity Count
- 1
- Preferred Name
- Thalifendine
- Name En
- Pubchem Id
- 3084288
- Smiles Canonical
- COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
- Molecular Formula
- C19H16NO4+
- Molecular Weight
- 322.3400
- Inchikey
- OEGWOBMNQDATKP-UHFFFAOYSA-O
- Inchi
- InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1
- Isomeric Smiles
- COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
- Cas Id
- 18207-71-1
- Ob Score
- 44.4109
- Mol Logp
- 2.7933
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalifendine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalifendine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Thalifendine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Thalifendine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
thalifendine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
18207-71-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
18207-71-1
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo(g)-1,3-benzodioxolo(5,6-alpha)quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzo(g)-1,3-benzodioxolo(5,6-alpha)quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1187148
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1187148
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL491544
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60171240
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60171240
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13186063
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL13186063
Role
alias
Source
itcmdb_public
Preferred
No
Name
THALIDENDINE
Role
alias
Source
HERB_v2
Preferred
No
Name
THALIDENDINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalifendin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thalifendin
Role
alias
Source
HERB_v2
Preferred
No
Name
Thalifendine chloride
Role
alias
Source
TCMBank
Preferred
No
Name
Thaliphendine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thaliphendine
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-ol18207-71-1Benzo(g)-1,3-benzodioxolo(5,6-alpha)quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-Benzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-CHEMBL1187148CHEMBL491544DTXSID60171240SCHEMBL13186063THALIDENDINEThalifendinThalifendine chlorideThaliphendine
Cross References
Trusted external identifiers retained for this final record.
Cas
18207-71-1
Herb
HBIN046198
Npass
NPC59567
Tcmid
21238
Tcmsp
MOL006422
Sym Map
SMIT00248
Tcm Id
516
Pub Chem
3084288
Tcmbank
TCMBANKIN028014
Etcm Ingredient
Thalifendine
Itcmdb Generated
ITX-INGREDIENT-33882742FA2A
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C19H15NO4/c1-22-19-14-9-20-5-4-12-7-17-18(24-10-23-17)8-13(12)15(20)6-11(14)2-3-16(19)21/h2-3,6-9H,4-5,10H2,1H3/p+1
Mol Wt
322.34
Cas Id
18207-71-1
Smiles
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
Mol Log P
2.793300000000001
Version
v1,v2
In Ch Ikey
OEGWOBMNQDATKP-UHFFFAOYSA-O
Ob Score
44.4109435344.41094444.411
Suppress
0
Num Hdonors
1
Drug Likeness
0.7
Num Hacceptors
4
Isomeric Smiles
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
Molecule Weight
322.36
Canonical Smiles
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)O
Herb Alias Names
18207-71-1THALIDENDINEThalifendinThaliphendineBenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-olBenzo(g)-1,3-benzodioxolo(5,6-alpha)quinolizinium, 5,6-dihydro-10-hydroxy-9-methoxy-CHEMBL1187148SCHEMBL13186063DTXSID60171240
Molecular Weight
357.080
Molecular Weight
322.3 g/mol
Molecule Formula
C19H16NO4+
Molecular Formula
C19H16ClNO4
Molecular Formula
C19H16NO4+
Molecular Formula
C19H16NO4+
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.899
Quantitative Estimate Of Drug Likeness（Qed）
0.700