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Terretonin O
- Family: Fungi - Trichocomaceae
- Kingdom: Fungi
-
Class: Terpenoid
- Subclass: Diterpene
| Canonical Smiles | O=C1O[C@@H](C)C(=O)[C@]2([C@H]1[C@@]1(C)CC[C@H]3[C@@]([C@@H]1[C@@H](C2=C)O)(C)CC[C@@H](C3(C)C)O)C |
|---|---|
| InChI | InChI=1S/C24H36O5/c1-12-16(26)17-22(5)11-9-15(25)21(3,4)14(22)8-10-23(17,6)18-20(28)29-13(2)19(27)24(12,18)7/h13-18,25-26H,1,8-11H2,2-7H3/t13-,14+,15-,16+,17-,18+,22+,23-,24+/m0/s1 |
| InChIKey | DKOMNNIZKWRIBL-FNQZFKPASA-N |
| Formula | C24H36O5 |
| HBA | 5 |
| HBD | 2 |
| MW | 404.55 |
| Rotatable Bonds | 0 |
| TPSA | 83.83 |
| LogP | 3.27 |
| Number Rings | 4 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.83 |
| Exact Mass | 404.26 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Aspergillus terreus | Trichocomaceae | Fungi | 33178 |
Showing of synonyms
Terretonin O
Pubchem:
170988550
No compound-protein relationship available.
SMILES: C1CCCC(CC2)C1C(CC3=C)C2C(C34)C(=O)OCC4=O
Level: 0
Mol. Weight: 404.55 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.58
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -2.48
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 0.91
- Plasma Protein Binding
- 70.56
- 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
- Non-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
- 8.15
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -0.9
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Safe
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.28
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 4.86
- Micronucleos
- Toxic
- NR-AhR
- Safe
- NR-AR
- Safe
- 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
- -12.81
- Rat (Acute)
- 3.57
- Rat (Chronic Oral)
- 1.61
- Fathead Minnow
- 3.92
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 439.87
- Hydration Free Energy
- -4.07
- Log(D) at pH=7.4
- 2.63
- Log(P)
- 3.46
- Log S
- -4.33
- Log(Vapor Pressure)
- -8.26
- Melting Point
- 221.14
- pKa Acid
- 5.8
- pKa Basic
- 4.57