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Kenganthranol E
- Family: Plantae - Hypericaceae
- Kingdom: Plantae
- Class: Anthranol
Canonical Smiles | CC(=CCc1c(C)cc(c2c1C(O)c1c(C2=O)c(O)c2c(c1CC=C(C)C)OC(C=C2)(C)C)O)C |
---|---|
InChI | InChI=1S/C30H34O5/c1-15(2)8-10-18-17(5)14-21(31)24-22(18)27(33)23-19(11-9-16(3)4)29-20(12-13-30(6,7)35-29)26(32)25(23)28(24)34/h8-9,12-14,27,31-33H,10-11H2,1-7H3 |
InChIKey | ZDTLFNOHFIIPHR-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 E
Pubchem:
162951013
No compound-protein relationship available.
SMILES: O1CC=Cc(c2)c1cc(c23)Cc4c(C3=O)cccc4
Level: 0
Mol. Weight: 474.6 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -5.13
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.81
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -1.32
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.06
- Plasma Protein Binding
- 58.85
- 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
- 7.78
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 0.8
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 0.14
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 6.7
- 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
- -186.51
- Rat (Acute)
- 2.52
- Rat (Chronic Oral)
- 2.75
- Fathead Minnow
- 5.67
- 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
- 511.8
- Hydration Free Energy
- -3.41
- Log(D) at pH=7.4
- 4.5
- Log(P)
- 8.05
- Log S
- -6.15
- Log(Vapor Pressure)
- -9.38
- Melting Point
- 206.99
- pKa Acid
- 8.4
- pKa Basic
- 5.9
Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
---|---|---|---|---|---|
Corticosteroid-binding globulin | P08185 | CBG_HUMAN | Homo sapiens | 3 | 0.8715 |
Fibroblast growth factor receptor 1 | P11362 | FGFR1_HUMAN | Homo sapiens | 3 | 0.8387 |
Norsolorinic acid synthase | Q12053 | AFLC_ASPPU | Aspergillus parasiticus | 3 | 0.7648 |
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A | Q9Y233 | PDE10_HUMAN | Homo sapiens | 3 | 0.7559 |
Heat shock protein HSP 90-alpha | P07900 | HS90A_HUMAN | Homo sapiens | 3 | 0.7505 |
CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 2 | 0.7448 |
Photosynthetic reaction center cytochrome c subunit | P07173 | CYCR_BLAVI | Blastochloris viridis | 2 | 0.7381 |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A | O76083 | PDE9A_HUMAN | Homo sapiens | 3 | 0.7264 |
Vascular endothelial growth factor receptor 2 | P35968 | VGFR2_HUMAN | Homo sapiens | 3 | 0.7186 |
Beta-secretase 1 | P56817 | BACE1_HUMAN | Homo sapiens | 2 | 0.7181 |
Transcriptional regulator, PadR-like family | A2RI36 | A2RI36_LACLM | Lactococcus lactis subsp. cremoris | 2 | 0.7074 |
Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7054 |
Neocarzinostatin | P0A3R9 | NCZS_STRCZ | Streptomyces carzinostaticus | 3 | 0.7015 |