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Scopoline
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | CN1[C@H]2C[C@H]3C[C@@H]1[C@@H]([C@H]2O)O3 |
|---|---|
| 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 |
| InChIKey | MEGPURSNXMUDAE-RLMOJYMMSA-N |
| Formula | C8H13NO2 |
| HBA | 3 |
| HBD | 1 |
| MW | 155.2 |
| Rotatable Bonds | 0 |
| TPSA | 32.7 |
| LogP | -0.41 |
| Number Rings | 4 |
| 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
Scopoline
Oscin
Oscine
UGW80D8GKZ
EINECS 207-655-3
NSC 93128
SCOPOLINE [MI]
DTXSID501032332
1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-
NSC-93128
2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-
(1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-ol
REL-(2R,3AS,5R,6R,6AR)-HEXAHYDRO-4-METHYL-2,5-METHANO-2H-FURO(3,2-B)PYRROL-6-OL
2,5-METHANO-2H-FURO(3,2-B)PYRROL-6-OL, HEXAHYDRO-4-METHYL-, (2R,3AS,5R,6R,6AR)-REL-
(1S,3S,4S,5S,7R)-6-methyl-2-oxa-6-azatricyclo(3.3.1.03,7)nonan-4-ol
DTXCID401517337
1betaH,5betaH-Tropan-6alpha-ol, 3beta,7beta-epoxy-(8CI)
2,5-Methano-2H-furo(3,2-b)pyrrol-6-ol, hexahydro-4-methyl-, (2alpha,3abeta,5alpha,6beta,6abeta)-(9CI)
207-655-3
487-27-4
UNII-UGW80D8GKZ
(+/-)-SCOPOLINE
SCOPOLINE, (+/-)-
MFCD07783424
AKOS006287595
DA-57745
HY-122440
CS-0085512
No compound-protein relationship available.
SMILES: C12C3CC(N2)CC(O3)C1
Level: 0
Mol. Weight: 155.2 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.38
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.28
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.82
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- -0.06
- Plasma Protein Binding
- 15.87
- 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
- 7.51
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Toxic
- Bee
- Toxic
- Bioconcentration Factor
- -1.5
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.19
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 3.01
- 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
- 0.87
- Rat (Acute)
- 1.82
- Rat (Chronic Oral)
- 1.21
- Fathead Minnow
- 2.32
- 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
- 253.83
- Hydration Free Energy
- -9.73
- Log(D) at pH=7.4
- -1.44
- Log(P)
- -0.57
- Log S
- -0.09
- Log(Vapor Pressure)
- -4.46
- Melting Point
- 100.7
- pKa Acid
- 9.87
- pKa Basic
- 7.99
No predicted protein targets found for this compound.