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21-acetoxydeoxyscalarin
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Scalarane-Type Sesterterpene
| Canonical Smiles | CC(=O)O[C@H]1[C@H]2[C@@](C)(CC[C@@H]3[C@]2(C)CCC[C@@]3(C)COC(=O)C)C[C@@H]2[C@@]1(C)C[C@H]1[C@H](O)OCC1=C2 |
|---|---|
| InChI | InChI=1S/C29H44O6/c1-17(30)34-16-27(4)9-7-10-28(5)22(27)8-11-26(3)13-20-12-19-15-33-25(32)21(19)14-29(20,6)24(23(26)28)35-18(2)31/h12,20-25,32H,7-11,13-16H2,1-6H3/t20-,21-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChIKey | OUSYQUBOSREUJU-HRJGVYIJSA-N |
| Formula | C29H44O6 |
| HBA | 6 |
| HBD | 1 |
| MW | 488.67 |
| Rotatable Bonds | 3 |
| TPSA | 82.06 |
| LogP | 5.03 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 35 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.86 |
| Exact Mass | 488.31 |
| Number of Lipinski Rule Violations | 1 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyrtios erecta | Thorectidae | Animalia | 279628 |
Showing of synonyms
21-acetoxydeoxyscalarin
No compound-protein relationship available.
SMILES: C1OCC(C1=2)CC3C(C2)CC4C(C3)C5C(CC4)CCCC5
Level: 0
Mol. Weight: 488.67 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.93
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.8
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.48
- Plasma Protein Binding
- 80.4
- 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
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.68
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.13
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.06
- Liver Injury II
- Toxic
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.74
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Toxic
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Toxic
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- -277.32
- Rat (Acute)
- 2.17
- Rat (Chronic Oral)
- 2.01
- Fathead Minnow
- 3.92
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 500.43
- Hydration Free Energy
- -2.98
- Log(D) at pH=7.4
- 4.26
- Log(P)
- 3.68
- Log S
- -5.79
- Log(Vapor Pressure)
- -8.76
- Melting Point
- 200.88
- pKa Acid
- 9.66
- pKa Basic
- 5.72
No predicted protein targets found for this compound.