Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32856
- Core Entity Id
- 39714
- Source Entity Count
- 1
- Preferred Name
- Scopoline
- Name En
- Pubchem Id
- 12075691
- Smiles Canonical
- CN1C2CC3CC1C(C2O)O3
- Molecular Formula
- C8H13NO2
- Molecular Weight
- 155.1970
- Inchikey
- MEGPURSNXMUDAE-RLMOJYMMSA-N
- Inchi
- InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1
- Isomeric Smiles
- CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3
- Cas Id
- 487-27-4
- Ob Score
- 50.0320
- Mol Logp
- -0.4089
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scopoline
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Scopoline
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Scopoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Scopoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
scopoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
scopoline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-
Role
alias
Source
HERB_v2
Preferred
No
Name
487-27-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
487-27-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 207-655-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-655-3
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93128
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 93128
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oscin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Oscin
Role
alias
Source
HERB_v2
Preferred
No
Name
Oscine
Role
alias
Source
HERB_v2
Preferred
No
Name
Oscine
Role
alias
Source
itcmdb_public
Preferred
No
Name
UGW80D8GKZ
Role
alias
Source
itcmdb_public
Preferred
No
Name
UGW80D8GKZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UGW80D8GKZ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-UGW80D8GKZ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-487-27-4EINECS 207-655-3NSC 93128OscinOscineUGW80D8GKZUNII-UGW80D8GKZ
Cross References
Trusted external identifiers retained for this final record.
Cas
487-27-4
Herb
HBIN043447
Npass
NPC131058
Tcmsp
MOL011096
Sym Map
SMIT12044
Pub Chem
12075691250845032611844430096383416708684
Tcmbank
TCMBANKIN016446
Etcm Ingredient
scopoline
Itcmdb Generated
ITX-INGREDIENT-68117BEEE151
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H13NO2/c1-9-5-2-4-3-6(9)8(11-4)7(5)10/h4-8,10H,2-3H2,1H3/t4-,5-,6+,7-,8-/m0/s1
Mol Wt
155.197
Cas Id
487-27-4
Smiles
CN1C2CC3CC1C(C2O)O3
Mol Log P
-0.4089
Version
v1,v2
In Ch Ikey
MEGPURSNXMUDAE-RLMOJYMMSA-N
Ob Score
50.03250.03224650.03224609
Suppress
0
Num Hdonors
1
Drug Likeness
0.516
Num Hacceptors
3
Isomeric Smiles
CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3
Molecule Weight
155.22
Canonical Smiles
CN1C2CC3CC1C(C2O)O3
Herb Alias Names
Oscine487-27-4UNII-UGW80D8GKZUGW80D8GKZOscinEINECS 207-655-3NSC 931281betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-
Molecular Weight
155.090
Molecular Weight
155.19
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Molecular Formula
C8H13NO2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.918
Quantitative Estimate Of Drug Likeness（Qed）
0.516