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Scopine
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | OC1C[C@@H]2[C@@H]3[C@H]([C@H](C1)N2C)O3 |
|---|---|
| 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+ |
| InChIKey | FIMXSEMBHGTNKT-UPGAHCIJSA-N |
| Formula | C8H13NO2 |
| HBA | 3 |
| HBD | 1 |
| MW | 155.2 |
| Rotatable Bonds | 0 |
| TPSA | 36.0 |
| LogP | -0.41 |
| Number Rings | 3 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 11 |
| Formal Charge | 0 |
| Fraction CSP3 | 1.0 |
| Exact Mass | 155.09 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
Scopine
498-45-3
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo(3.3.1.02,4)nonan-7-ol
Fimxsembhgtnkt-rzvdlvgdsa-n
6,7-Epoxytropine
Scopin
(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
498-46-4
Z5LGM3Q28U
Isoscopine
Scopanol
Rel-(1R,2R,4S,5S,7s)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol
7-Epoxytropine
UNII-Z5LGM3Q28U
SCHEMBL9889341
CHEMBL4303435
CHEMBL4303536
SCHEMBL18577687
(1alpha,2beta,4beta,5alpha,7beta)-9-Methyl-3-oxa-9-azatricyclo[3.3.1.02.4]nonan-7-ol
FIMXSEMBHGTNKT-UPGAHCIJSA-N
DTXSID301151677
DTXSID801030466
HMS3656M14
HMS3884D08
HY-B0459
S2545
AKOS015919589
AKOS025400980
AC-3388
CCG-266261
FS31413
NCGC00386195-06
S0912
SW219096-1
AB01566856_01
A871709
Q7434451
BRD-K75923785-001-02-5
BRD-K75923785-003-02-1
1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL, 6.BETA.,7.BETA.-EPOXY-
(1R,2R,4S,5S,7S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.0(2),?]nonan-7-ol
(1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-9-METHYL-3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL
3-Oxa-9-azatricyclo(3.3.1.0(2,4))nonan-7-ol, 9-methyl-, (1alpha,2beta,4beta,5alpha,7beta)-
3-OXA-9-AZATRICYCLO(3.3.1.02,4)NONAN-7-OL, 9-METHYL-, (1.ALPHA.,2.BETA.,4.BETA.,5.ALPHA.,7.BETA.)-
3-Oxa-9-azatricyclo[3.3.1.02,4]nonan-7-ol, 9-methyl-, (1I+/-,2I(2),4I(2),5I+/-,7I+/-)-
No compound-protein relationship available.
SMILES: C12C(O2)C3CCCC1N3
Level: 0
Mol. Weight: 155.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.02
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.98
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.65
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.18
- Plasma Protein Binding
- 2.52
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 11.09
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.12
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -1.06
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 2.88
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 1.61
- Rat (Acute)
- 2.44
- Rat (Chronic Oral)
- 0.48
- Fathead Minnow
- 2.79
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 253.23
- Hydration Free Energy
- -9.69
- Log(D) at pH=7.4
- -1.9
- Log(P)
- -0.83
- Log S
- 0.2
- Log(Vapor Pressure)
- -4.48
- Melting Point
- 97.55
- pKa Acid
- 6.77
- pKa Basic
- 6.43
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8482 |
| Trichothecene 15-O-acetyltransferase TRI3 | Q9C1B7 | TRI3_FUSSP | Fusarium sporotrichioides | 3 | 0.8482 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8289 |
| ADP-ribosylation factor 1 | P84077 | ARF1_HUMAN | Homo sapiens | 2 | 0.8289 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7555 |
| ADP-ribosylation factor 1 | P84080 | ARF1_BOVIN | Bos taurus | 2 | 0.7555 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7379 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7379 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7341 |
| Chorismate mutase AroH | P19080 | AROH_BACSU | Bacillus subtilis | 2 | 0.7341 |
| Ferric enterobactin-binding periplasmic protein FepB | P0AEL6 | FEPB_ECOLI | Escherichia coli | 3 | 0.7239 |
| Ferric enterobactin-binding periplasmic protein FepB | P0AEL6 | FEPB_ECOLI | Escherichia coli | 3 | 0.7239 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7122 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7122 |
| Deacetoxycephalosporin C synthase | P18548 | CEFE_STRCL | Streptomyces clavuligerus | 2 | 0.7122 |
| Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7122 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7035 |
| 3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase | P19992 | HSD_STREX | Streptomyces exfoliatus | 2 | 0.7035 |