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(+/-)-schefflone
- Family: Plantae - Annonaceae
- Kingdom: Plantae
-
Class: Terpenoid
- Subclass: Trimeric Monoterpene
| Canonical Smiles | COC1=C(C(C)C)C2(C(C3(C1=O)CCc1c(O3)c(OC)c(c(c1)OC)C(C)C)Cc1c(O2)c(OC)c(c(c1)OC)C(C)C)OC |
|---|---|
| InChI | InChI=1S/C36H48O9/c1-18(2)26-23(38-7)15-21-13-14-35(44-29(21)31(26)40-9)25-17-22-16-24(39-8)27(19(3)4)32(41-10)30(22)45-36(25,43-12)28(20(5)6)33(42-11)34(35)37/h15-16,18-20,25H,13-14,17H2,1-12H3 |
| InChIKey | JTSFHYGCFPAFLN-UHFFFAOYSA-N |
| Formula | C36H48O9 |
| HBA | 9 |
| HBD | 0 |
| MW | 624.77 |
| Rotatable Bonds | 9 |
| TPSA | 90.91 |
| LogP | 6.76 |
| Number Rings | 5 |
| Number Aromatic Rings | 2 |
| Heavy Atom Count | 45 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.58 |
| Exact Mass | 624.33 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Uvaria scheffleri | Annonaceae | Plantae | 2588162 |
Showing of synonyms
(+/-)-schefflone
No compound-protein relationship available.
SMILES: c1cccc(C2)c1OC(C=CC3=O)C2C34CCc5c(O4)cccc5
Level: 0
Mol. Weight: 624.77 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.87
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.620
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 17.66
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.060
- Plasma Protein Binding
- 43.85
- 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
- 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
- 10.590
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 2.150
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- -0.020
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 8.970
- Micronucleos
- Safe
- NR-AhR
- Toxic
- 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
- Toxic
- T. Pyriformis
- -36177.890
- Rat (Acute)
- 2.890
- Rat (Chronic Oral)
- 2.110
- Fathead Minnow
- 65.020
- Respiratory Disease
- Safe
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 996.740
- Hydration Free Energy
- -2.920
- Log(D) at pH=7.4
- 4.840
- Log(P)
- 7.79
- Log S
- -5.46
- Log(Vapor Pressure)
- -51.24
- Melting Point
- 122.47
- pKa Acid
- 8.74
- pKa Basic
- 1.55
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.8166 |
| Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 3 | 0.8166 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7642 |
| Mycinamicin III 3''-O-methyltransferase | Q49492 | MYCF_MICGR | Micromonospora griseorubida | 2 | 0.7642 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Q13451 | FKBP5_HUMAN | Homo sapiens | 4 | 0.7363 |
| Peptidyl-prolyl cis-trans isomerase FKBP5 | Q13451 | FKBP5_HUMAN | Homo sapiens | 4 | 0.7363 |