Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Target: 21Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34817
- Core Entity Id
- 41888
- Source Entity Count
- 1
- Preferred Name
- Tembetarine
- Name En
- Pubchem Id
- 167718
- Smiles Canonical
- C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
- Molecular Formula
- C20H26NO4+
- Molecular Weight
- 344.4310
- Inchikey
- ABSDACFLIMOXJY-INIZCTEOSA-O
- Inchi
- InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1
- Isomeric Smiles
- C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C
- Cas Id
- 18446-73-6
- Ob Score
- 2.8156
- Mol Logp
- 3.0313
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.8370
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(±)-tembetarine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tembetarine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tembetarine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tembetarine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tembetarine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-Tembetarine
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Tembetarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-tembetarin
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-(+)-tembetarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-tembetarine
Role
alias
Source
HERB_v2
Preferred
No
Name
18446-73-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
18446-73-6
Role
alias
Source
HERB_v2
Preferred
No
Name
6N63K45WMD
Role
alias
Source
HERB_v2
Preferred
No
Name
6N63K45WMD
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70171579
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70171579
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-6N63K45WMD
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-6N63K45WMD
Role
alias
Source
itcmdb_public
Preferred
No
Name
tembetarine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(±)-tembetarine(+)-Tembetarine(+)-tembetarin(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-ol(S)-(+)-tembetarine(S)-tembetarine18446-73-66N63K45WMDDTXSID70171579Isoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-UNII-6N63K45WMD
Cross References
Trusted external identifiers retained for this final record.
Cas
18446-73-6
Herb
HBIN045867HBIN045868
Npass
NPC81246
Tcmid
37126
Tcmsp
MOL008798
Sym Map
SMIT10021
Tcm Id
21115211162111725010
Pub Chem
167718
Tcmbank
TCMBANKIN057996
Etcm Ingredient
(±)-tembetarine
Itcmdb Generated
ITX-INGREDIENT-CF74E19DFC00
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C20H25NO4/c1-21(2)8-7-14-11-20(25-4)18(23)12-15(14)16(21)9-13-5-6-19(24-3)17(22)10-13/h5-6,10-12,16H,7-9H2,1-4H3,(H-,22,23)/p+1/t16-/m0/s1
Mol Wt
344.431
Cas Id
18446-73-6
Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
Mol Log P
3.031300000000003
Version
v1,v2
In Ch Ikey
ABSDACFLIMOXJY-INIZCTEOSA-O
Ob Score
2.8156067652.8156072.816
Suppress
0
Num Hdonors
2
Drug Likeness
0.837
Num Hacceptors
4
Isomeric Smiles
C[N+]1(CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC)C
Molecule Weight
344.47
Canonical Smiles
C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC)C
Herb Alias Names
18446-73-6(S)-tembetarine(+)-Tembetarine6N63K45WMD(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-7-olIsoquinolinium,1,2,3,4-tetrahydro-7-hydroxy-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2,2-dimethyl-,(1S)-(S)-(+)-tembetarineUNII-6N63K45WMDDTXSID70171579
Molecular Weight
344.190
Molecular Weight
344.4 g/mol
Molecular Formula
C20H26NO4+
Molecular Formula
C20H26NO4+
Molecular Formula
C20H26NO4+
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.980
Quantitative Estimate Of Drug Likeness（Qed）
0.837