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(+-)-5-deoxovariecolin
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Sesterterpenoid
| Canonical Smiles | O=CC1=CC[C@@H]2[C@H]3[C@@H](CC[C@]3(C)CC[C@]2(C[C@H]2[C@@H]1CC[C@H]2C)C)C(=C)C |
|---|---|
| InChI | InChI=1S/C25H38O/c1-16(2)19-10-11-24(4)12-13-25(5)14-21-17(3)6-8-20(21)18(15-26)7-9-22(25)23(19)24/h7,15,17,19-23H,1,6,8-14H2,2-5H3/t17-,19+,20-,21-,22-,23-,24-,25+/m1/s1 |
| InChIKey | JTDXOHMYFSPPKT-YJJWGBSOSA-N |
| Formula | C25H38O |
| HBA | 1 |
| HBD | 0 |
| MW | 354.58 |
| Rotatable Bonds | 2 |
| TPSA | 17.07 |
| LogP | 6.59 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 26 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.8 |
| Exact Mass | 354.29 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aspergillus aegyptiacus | Trichocomaceae | Fungi | 5052 |
Showing of synonyms
(+-)-5-deoxovariecolin
- Ibrahim S, Mohamed G, et al. (2015). Aegyptolidines A and B: New pyrrolidine alkaloids from the fungus Aspergillus aegyptiacus. Phytochemistry Letters,2015,12,90–93. [View]
No compound-protein relationship available.
SMILES: C1CCC(C12)CCC3C2CC=CC4C(C3)CCC4
Level: 0
Mol. Weight: 354.58 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.44
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.14
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.33
- Plasma Protein Binding
- 66.44
- 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
- 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
- 9.6
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.85
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.32
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.68
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Toxic
- NR-ER
- Toxic
- NR-ER-LBD
- Toxic
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -3.71
- Rat (Acute)
- 4.05
- Rat (Chronic Oral)
- 1.42
- Fathead Minnow
- 3.94
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 412.66
- Hydration Free Energy
- -2.37
- Log(D) at pH=7.4
- 6.19
- Log(P)
- 7.18
- Log S
- -6.09
- Log(Vapor Pressure)
- -6.39
- Melting Point
- 120.81
- pKa Acid
- 9.83
- pKa Basic
- 7.09