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Kenganthranol F
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
- Class: Anthranol
Canonical Smiles | c1c(c(c2c(c1O)C(=O)c1c(C2O)c2c(c(c1O)CC=C(C)C)OC(C=C2)(C)C)CC=C(C)C)C |
---|---|
InChI | InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19-12-13-30(6,7)35-29(19)20(11-9-16(3)4)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3 |
InChIKey | BRFWSLYVOJFOIW-UHFFFAOYSA-N |
Formula | C30H34O5 |
HBA | 5 |
HBD | 3 |
MW | 474.6 |
Rotatable Bonds | 4 |
TPSA | 86.99 |
LogP | 6.23 |
Number Rings | 4 |
Number Aromatic Rings | 2 |
Heavy Atom Count | 35 |
Formal Charge | 0 |
Fraction CSP3 | 0.37 |
Exact Mass | 474.24 |
Number of Lipinski Rule Violations | 1 |
# | Species | Family | Kingdom | NCBI Taxonomy ID |
---|---|---|---|---|
1 | Psorospermum aurantiacum | Hypericaceae | Plantae | 999533 |
Showing of synonyms
Kenganthranol F
No compound-protein relationship available.
SMILES: C1=CCOc2ccc(c3c12)C(=O)c4c(C3)cccc4
Level: 0
Mol. Weight: 474.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.09
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.79
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.41
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.08
- Plasma Protein Binding
- 57.17
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- 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
- Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.66
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.82
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.2
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.83
- 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
- -186.07
- Rat (Acute)
- 2.53
- Rat (Chronic Oral)
- 2.89
- Fathead Minnow
- 5.68
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Safe
- SR-ARE
- Toxic
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Toxic
- SR-p53
- Safe
General Properties
- Boiling Point
- 501.78
- Hydration Free Energy
- -3.38
- Log(D) at pH=7.4
- 4.66
- Log(P)
- 7.94
- Log S
- -6.16
- Log(Vapor Pressure)
- -9.19
- Melting Point
- 209.22
- pKa Acid
- 8.51
- pKa Basic
- 6.0
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Lactoylglutathione lyase | Q9CPU0 | LGUL_MOUSE | Mus musculus | 2 | 0.7814 |
Ferrochelatase, mitochondrial | P22830 | HEMH_HUMAN | Homo sapiens | 4 | 0.7794 |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.7650 |
Integrin alpha-L | P20701 | ITAL_HUMAN | Homo sapiens | 3 | 0.7528 |
Fatty acid-binding protein, liver | P80226 | FABPL_CHICK | Gallus gallus | 3 | 0.7478 |
Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 3 | 0.7466 |
Steroid Delta-isomerase | P07445 | SDIS_PSEPU | Pseudomonas putida | 2 | 0.7465 |
Bromodomain-containing protein 4 | O60885 | BRD4_HUMAN | Homo sapiens | 3 | 0.7452 |
Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7329 |
Sulfotransferase 2A1 | Q06520 | ST2A1_HUMAN | Homo sapiens | 2 | 0.7318 |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 4 | 0.7206 |
Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 3 | 0.7190 |
Peptidyl-prolyl cis-trans isomerase FKBP1A | P62942 | FKB1A_HUMAN | Homo sapiens | 2 | 0.7173 |