Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35097
- Core Entity Id
- 42196
- Source Entity Count
- 1
- Preferred Name
- Thalirabine
- Name En
- Pubchem Id
- 181902
- Smiles Canonical
- CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC
- Molecular Formula
- C40H47N2O8+
- Molecular Weight
- 683.8220
- Inchikey
- QQJYBIOINVHLKO-ACHIHNKUSA-O
- Inchi
- InChI=1S/C40H46N2O8/c1-41-16-14-28-29(21-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)44-4)19-32-30-22-35(45-5)39(47-7)37(43)27(30)15-17-42(32,2)3/h8-13,20-22,31-32H,14-19,23H2,1-7H3/p+1/t31-,32-/m0/s1
- Isomeric Smiles
- CN1CCC2=C(C3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC
- Cas Id
- Ob Score
- Mol Logp
- 6.6356
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.1850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Thalirabine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Thalirabine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Thalirabine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
thalirabine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Role
alias
Source
itcmdb_public
Preferred
No
Name
67624-63-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
67624-63-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90986980
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90986980
Role
alias
Source
HERB_v2
Preferred
No
Name
thalirabine
Role
alias
Source
TCMBank
Preferred
No
Name
5-O-Demethylthalistyline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
5-O-demethylthalistyline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-demethylthalistyline
Role
preferred
Source
HERB_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
5-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium67624-63-9DTXSID909869805-O-Demethylthalistyline
Cross References
Trusted external identifiers retained for this final record.
Cas
67624-63-9
Herb
HBIN046207HBIN011851
Npass
NPC205948
Tcmid
21244
Tcmsp
MOL008787
Sym Map
SMIT10010
Tcm Id
207492075024023514
Pub Chem
181902
Tcmbank
TCMBANKIN019053TCMBANKIN010969
Etcm Ingredient
Thalirabine
Itcmdb Generated
ITX-INGREDIENT-8754D87B0303
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C40H46N2O8/c1-41-16-14-28-29(21-36-40(38(28)46-6)49-23-48-36)31(41)18-24-8-11-26(12-9-24)50-34-20-25(10-13-33(34)44-4)19-32-30-22-35(45-5)39(47-7)37(43)27(30)15-17-42(32,2)3/h8-13,20-22,31-32H,14-19,23H2,1-7H3/p+1/t31-,32-/m0/s1
Mol Wt
683.8220000000003
Smiles
CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC
Mol Log P
6.635600000000011
Version
v1,v2
In Ch Ikey
QQJYBIOINVHLKO-ACHIHNKUSA-O
Suppress
0
Num Hdonors
1
Drug Likeness
0.185
Num Hacceptors
9
Isomeric Smiles
CN1CCC2=C(C3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC
Molecule Weight
683.89
Canonical Smiles
CN1CCC2=C(C3=C(C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=CC(=C(C(=C7CC[N+]6(C)C)O)OC)OC)OC)OCO3)OC
Herb Alias Names
67624-63-9DTXSID909869805-Hydroxy-6,7-dimethoxy-1-[(4-methoxy-3-{4-[(9-methoxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)methyl]phenoxy}phenyl)methyl]-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium
Molecular Weight
683.330
Molecular Weight
683.8 g/mol
Molecular Formula
C40H47N2O8+
Molecular Formula
C40H47N2O8+
Molecular Formula
C40H47N2O8+
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.996
Quantitative Estimate Of Drug Likeness（Qed）
0.185