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3-acetyl sesterstatin 1
- Family: Animalia - Thorectidae
- Kingdom: Animalia
-
Class: Terpenoid
- Subclass: Scalarane-Type Sesterterpene
| Canonical Smiles | CC(=O)OC[C@]1(C)CCC[C@]2([C@H]1CC[C@@]1([C@@H]2C[C@H]([C@]2([C@H]1CCC1=C2C(=O)OC1)C)O)C)C |
|---|---|
| InChI | InChI=1S/C27H40O5/c1-16(28)32-15-24(2)10-6-11-25(3)18(24)9-12-26(4)19-8-7-17-14-31-23(30)22(17)27(19,5)21(29)13-20(25)26/h18-21,29H,6-15H2,1-5H3/t18-,19-,20+,21+,24-,25-,26-,27+/m0/s1 |
| InChIKey | HBZMFBSNLZLYMN-HHZCAVKLSA-N |
| Formula | C27H40O5 |
| HBA | 5 |
| HBD | 1 |
| MW | 444.61 |
| Rotatable Bonds | 2 |
| TPSA | 72.83 |
| LogP | 4.81 |
| Number Rings | 5 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 32 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.85 |
| Exact Mass | 444.29 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Hyrtios erecta | Thorectidae | Animalia | 279628 |
Showing of synonyms
3-acetyl sesterstatin 1
CHEMBL457152
No compound-protein relationship available.
SMILES: O=C1OCC(=C12)CCC3C2CCC4C3CCC5C4CCCC5
Level: 0
Mol. Weight: 444.61 g/mol
Cytotoxic
Absorption
- Caco-2 (logPapp)
- -4.77
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.93
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.95
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.47
- Plasma Protein Binding
- 73.47
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Non-Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 9.07
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.31
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.18
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.94
- 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
- -81.11
- Rat (Acute)
- 2.16
- Rat (Chronic Oral)
- 1.71
- Fathead Minnow
- 3.92
- 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
- 489.78
- Hydration Free Energy
- -2.56
- Log(D) at pH=7.4
- 4.23
- Log(P)
- 3.29
- Log S
- -5.39
- Log(Vapor Pressure)
- -8.56
- Melting Point
- 209.89
- pKa Acid
- 9.5
- pKa Basic
- 6.26