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12alpha-acetoxy-24,25-epoxy-24-hydroxy-20,24-dimethylscalarane
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Scalarane-Type Sesterterpene
| Canonical Smiles | CC[C@@]1(C)CCC[C@]2([C@@H]1CC[C@@]1([C@H]2C[C@@H]([C@]2([C@H]1CC[C@H]1[C@@H]2CO[C@]1(C)O)C)OC(=O)C)C)C |
|---|---|
| InChI | InChI=1S/C29H48O4/c1-8-25(3)13-9-14-26(4)21(25)12-15-27(5)22-11-10-19-20(17-32-29(19,7)31)28(22,6)24(16-23(26)27)33-18(2)30/h19-24,31H,8-17H2,1-7H3/t19-,20-,21+,22-,23-,24-,25-,26-,27-,28+,29-/m0/s1 |
| InChIKey | FPPRCVBKFVLLRK-WBLRYIEHSA-N |
| Formula | C29H48O4 |
| HBA | 4 |
| HBD | 1 |
| MW | 460.7 |
| Rotatable Bonds | 2 |
| TPSA | 55.76 |
| LogP | 6.35 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 33 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.97 |
| Exact Mass | 460.36 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Phyllospongia lamellosa | Thorectidae | Animalia | 1162757 |
Showing of synonyms
12alpha-acetoxy-24,25-epoxy-24-hydroxy-20,24-dimethylscalarane
- Hassan MHA, Rateb ME, et al. (2015). Scalarane sesterterpenes from the Egyptian Red Sea sponge Phyllospongia lamellosa. Tetrahedron,2015,71,(4),577-583. [View]
No compound-protein relationship available.
SMILES: C1OCC(C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 460.7 g/mol
Antibacterial
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.76
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.58
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.08
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.56
- Plasma Protein Binding
- 87.21
- 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
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 10.24
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.12
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.87
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.29
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- 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
- -109.65
- Rat (Acute)
- 2.0
- Rat (Chronic Oral)
- 1.7
- Fathead Minnow
- 3.84
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 468.33
- Hydration Free Energy
- -2.33
- Log(D) at pH=7.4
- 5.98
- Log(P)
- 5.69
- Log S
- -6.45
- Log(Vapor Pressure)
- -8.18
- Melting Point
- 198.74
- pKa Acid
- 10.38
- pKa Basic
- 6.76