Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32848
- Core Entity Id
- 39705
- Source Entity Count
- 1
- Preferred Name
- Scopine
- Name En
- Pubchem Id
- 12110650
- Smiles Canonical
- CN1C2CC(CC1C3C2O3)O
- Molecular Formula
- C8H13NO2
- Molecular Weight
- 155.1970
- Inchikey
- FIMXSEMBHGTNKT-UPGAHCIJSA-N
- Inchi
- InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+
- Isomeric Smiles
- CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O
- Cas Id
- 498-45-3
- Ob Score
- 49.8207
- Mol Logp
- -0.4089
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scopine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scopine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scopine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Scopine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
498-45-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
498-45-3
Role
alias
Source
HERB_v2
Preferred
No
Name
498-46-4
Role
alias
Source
HERB_v2
Preferred
No
Name
498-46-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,7-Epoxytropine
Role
alias
Source
HERB_v2
Preferred
No
Name
6,7-Epoxytropine
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS006295363
Role
alias
Source
TCMBank
Preferred
No
Name
C-36518
Role
alias
Source
TCMBank
Preferred
No
Name
FCH853097
Role
alias
Source
TCMBank
Preferred
No
Name
Isoscopine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Isoscopine
Role
alias
Source
HERB_v2
Preferred
No
Name
S-7354
Role
alias
Source
TCMBank
Preferred
No
Name
Scopanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Scopanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Scopin
Role
alias
Source
HERB_v2
Preferred
No
Name
Z5LGM3Q28U
Role
alias
Source
HERB_v2
Preferred
No
Name
Z5LGM3Q28U
Role
alias
Source
itcmdb_public
Preferred
No
Name
scopine
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol498-45-3498-46-46,7-EpoxytropineAKOS006295363C-36518FCH853097IsoscopineS-7354ScopanolScopinZ5LGM3Q28U
Cross References
Trusted external identifiers retained for this final record.
Cas
498-45-3
Herb
HBIN043439
Npass
NPC187880
Tcmid
19526
Tcmsp
MOL003372
Sym Map
SMIT05454SMIT17631
Pub Chem
121106501274465
Tcmbank
TCMBANKIN015599
Etcm Ingredient
Scopine
Itcmdb Generated
ITX-INGREDIENT-A25CB5B0D41F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C8H13NO2/c1-9-5-2-4(10)3-6(9)8-7(5)11-8/h4-8,10H,2-3H2,1H3/t4?,5-,6+,7-,8+
Mol Wt
155.197
Cas Id
498-45-3
Smiles
CN1C2CC(CC1C3C2O3)O
Mol Log P
-0.4089
Version
v1,v2
In Ch Ikey
FIMXSEMBHGTNKT-UPGAHCIJSA-N
Ob Score
49.8207249.8207200549.821
Suppress
1
Num Hdonors
1
Drug Likeness
0.483
Num Hacceptors
3
Isomeric Smiles
CN1[C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)O
Molecule Weight
155.22
Canonical Smiles
CN1C2CC(CC1C3C2O3)O
Herb Alias Names
498-45-36,7-EpoxytropineScopin(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-olIsoscopine498-46-4Z5LGM3Q28U(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-olScopanol
Molecular Weight
155.090
Molecular Weight
155.19
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Num Rotatable Bonds
0
Link Ingredient Id
5454.0
Fda Maximum Daily Dose (Fdamdd)
0.790
Quantitative Estimate Of Drug Likeness（Qed）
0.483