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3-tigloyloxy-6,7-dihydroxytropane
- Family: Plantae - Solanaceae
- Kingdom: Plantae
- Class: Alkaloid
| Canonical Smiles | C/C=C(/C(=O)OC1CC2C(C(C(C1)N2C)O)O)\C |
|---|---|
| InChI | InChI=1S/C13H21NO4/c1-4-7(2)13(17)18-8-5-9-11(15)12(16)10(6-8)14(9)3/h4,8-12,15-16H,5-6H2,1-3H3/b7-4+ |
| InChIKey | YZFJTFVPCWEPND-QPJJXVBHSA-N |
| Formula | C13H21NO4 |
| HBA | 5 |
| HBD | 2 |
| MW | 255.31 |
| Rotatable Bonds | 2 |
| TPSA | 70.0 |
| LogP | 0.06 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 18 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.77 |
| Exact Mass | 255.15 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Datura stramonium | Solanaceae | Plantae | 4076 |
Showing of synonyms
3-tigloyloxy-6,7-dihydroxytropane
Meteloidine
Teloidine, 3-tiglate
6,7-Dihydroxy-3-tigloyloxytropane
6,7-Dihydroxytropine 3-tiglic acid ester
SCHEMBL677457
YZFJTFVPCWEPND-QPJJXVBHSA-N
2-Butenoic acid, 2-methyl-, (1R,3-endo,5S,6S,7R)-6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, (2E)-rel-
1.alpha.H,5.alpha.H-Tropane-3.alpha.,6.beta.,7.beta.-triol, 3-(2-methylcrotonate), (E)-
2-Butenoic acid, 2-methyl-, 6,7-dihydroxy-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, [1.alpha.,3.beta.(E),5.alpha.,6.alpha.,7.alpha.]-
No compound-protein relationship available.
SMILES: C12CCC(N2)CCC1
Level: 0
Mol. Weight: 255.31 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.35
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.99
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.31
- Plasma Protein Binding
- 13.18
- 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
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 3.19
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.72
- Biodegradation
- Toxic
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.93
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.38
- Micronucleos
- Toxic
- 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
- 4.01
- Rat (Acute)
- 2.02
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 3.98
- 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
- 321.51
- Hydration Free Energy
- -9.41
- Log(D) at pH=7.4
- -0.19
- Log(P)
- 0.64
- Log S
- -1.1
- Log(Vapor Pressure)
- -6.7
- Melting Point
- 123.42
- pKa Acid
- 7.32
- pKa Basic
- 8.24