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Lacexanthone
- Family: Plantae - Sapotaceae
- Kingdom: Plantae
- Class: Xanthone
| Canonical Smiles | Oc1cc2oc3c(O)c4OC(C)(C)C=Cc4cc3c(=O)c2c2c1C(C)(C)C(O2)C |
|---|---|
| InChI | InChI=1S/C23H22O6/c1-10-23(4,5)16-13(24)9-14-15(21(16)27-10)17(25)12-8-11-6-7-22(2,3)29-19(11)18(26)20(12)28-14/h6-10,24,26H,1-5H3 |
| InChIKey | JNUKTFFCCCMPLR-UHFFFAOYSA-N |
| Formula | C23H22O6 |
| HBA | 6 |
| HBD | 2 |
| MW | 394.42 |
| Rotatable Bonds | 0 |
| TPSA | 89.13 |
| LogP | 4.6 |
| Number Rings | 5 |
| Number Aromatic Rings | 3 |
| Heavy Atom Count | 29 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.35 |
| Exact Mass | 394.14 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Manilkara obovata | Sapotaceae | Plantae | 362719 |
Showing of synonyms
Lacexanthone
No compound-protein relationship available.
SMILES: C1COc(c12)c3c(cc2)oc4c(c3=O)cc5c(c4)OCC=C5
Level: 0
Mol. Weight: 394.42 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.73
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.650
- Human Oral Bioavailability 50%
- Non-Bioavailable
- P-Glycoprotein Inhibitor
- Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -0.7
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 1.280
- Plasma Protein Binding
- 60.32
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Inhibitor
- CYP 1A2 Inhibitor
- Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 7.440
- Organic Cation Transporter 2
- Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Safe
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- 1.420
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 0.270
- Liver Injury II
- Toxic
- hERG Blockers
- Safe
- Daphnia Maga
- 5.780
- Micronucleos
- Toxic
- 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
- Safe
- T. Pyriformis
- -12.210
- Rat (Acute)
- 2.540
- Rat (Chronic Oral)
- 1.960
- Fathead Minnow
- 5.170
- 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
- 493.410
- Hydration Free Energy
- -6.510
- Log(D) at pH=7.4
- 3.240
- Log(P)
- 4.74
- Log S
- -5.48
- Log(Vapor Pressure)
- -9.21
- Melting Point
- 259.38
- pKa Acid
- 7.71
- pKa Basic
- 5.73
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| 3',5'-cyclic-AMP phosphodiesterase 4D | Q08499 | PDE4D_HUMAN | Homo sapiens | 3 | 0.7912 |
| Tyrosine-protein kinase Lck | P06239 | LCK_HUMAN | Homo sapiens | 3 | 0.7555 |
| Chitinase A | Q9AMP1 | Q9AMP1_VIBHA | Vibrio harveyi | 2 | 0.7120 |
| Basic phospholipase A2 VRV-PL-VIIIa | P59071 | PA2B8_DABRR | Daboia russelii | 2 | 0.7004 |
| CmeR | Q7B8P6 | Q7B8P6_CAMJU | Campylobacter jejuni | 3 | 0.7003 |