Select a section from the left sidebar
Methylvilangin
- Family: Plantae - Myrsinaceae
- Kingdom: Plantae
-
Class: Quinone
- Subclass: Benzoquinone
| Canonical Smiles | CCCCCCCCCCCC1=C(O)C(=O)C(=C(C1=O)O)C(C1=C(O)C(=O)C(=C(C1=O)O)CCCCCCCCCCC)C |
|---|---|
| InChI | InChI=1S/C36H54O8/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27(34(42)30(25)38)24(3)28-35(43)31(39)26(32(40)36(28)44)23-21-19-17-15-13-11-9-7-5-2/h24,37,39,42,44H,4-23H2,1-3H3 |
| InChIKey | DHSDUZQMIDNCKR-UHFFFAOYSA-N |
| Formula | C36H54O8 |
| HBA | 8 |
| HBD | 4 |
| MW | 614.82 |
| Rotatable Bonds | 22 |
| TPSA | 149.2 |
| LogP | 9.02 |
| Number Rings | 2 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 44 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.67 |
| Exact Mass | 614.38 |
| Number of Lipinski Rule Violations | 2 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Embelia schimperi | Myrsinaceae | Plantae | 2595069 |
| 2 | Myrsine africana | Myrsinaceae | Plantae | 59982 |
Showing of synonyms
Methylvilangin
- Arot Manguro LO, Midiwo JO, et al. (2003). Benzoquinone derivatives of Myrsine africana and Maesa lanceolata.. Phytochemistry,2003,64(4),855-862. [View] [PubMed]
- Kiprono CP, Midiwo JO, et al. (2004). Larvicidal benzoquinone from Embelia schimperi.. Bulletin of the Chemical Society of Ethiopia,2004,18(1),45-49. [View] [PubMed]
No compound-protein relationship available.
SMILES: O=C1C=CC(=O)C=C1CC2=CC(=O)C=CC2=O
Level: 1
Mol. Weight: 614.82 g/mol
SMILES: O=C1C=CC(=O)C=C1
Level: 0
Mol. Weight: 614.82 g/mol
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.98
- Human Oral Bioavailability 20%
- Non-Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -4.86
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Substrate
- Skin Permeability
- 4.67
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Non-Penetrable
- Fraction Unbound (Human)
- 1.42
- Plasma Protein Binding
- 57.04
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Non-Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Non-Inhibitor
- CYP 2D6 Substrate
- Non-Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Inhibitor
Excretion
- Clearance
- 0.42
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Toxic
- Bioconcentration Factor
- -1.89
- Biodegradation
- Safe
- Carcinogenesis
- Safe
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Safe
- Eye Corrosion
- Safe
- Eye Irritation
- Safe
- Maximum Tolerated Dose
- 1.13
- Liver Injury II
- Safe
- hERG Blockers
- Toxic
- Daphnia Maga
- 6.94
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Toxic
- T. Pyriformis
- -13886.93
- Rat (Acute)
- 2.58
- Rat (Chronic Oral)
- 3.9
- Fathead Minnow
- 36.02
- Respiratory Disease
- Safe
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Safe
- SR-MMP
- Safe
- SR-p53
- Toxic
General Properties
- Boiling Point
- 313.13
- Hydration Free Energy
- -2.92
- Log(D) at pH=7.4
- 4.65
- Log(P)
- 10.37
- Log S
- -4.63
- Log(Vapor Pressure)
- -14.84
- Melting Point
- 113.52
- pKa Acid
- 3.2
- pKa Basic
- 1.51
| Protein Name | UniProt ID | Entry Name | Species | #Pharmacophore Points | Probability (0.7 ≤ Tversky Score ≤ 1.0) |
|---|---|---|---|---|---|
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8264 |
| Serpin domain-containing protein | H0ZQY2 | H0ZQY2_TAEGU | Taeniopygia guttata | 3 | 0.8264 |
| Glycolate oxidase | P05414 | GOX_SPIOL | Spinacia oleracea | 4 | 0.7452 |
| Glycolate oxidase | P05414 | GOX_SPIOL | Spinacia oleracea | 4 | 0.7452 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7443 |
| Phosphotriesterase | Q5KZU5 | Q5KZU5_GEOKA | Geobacillus kaustophilus | 2 | 0.7443 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7432 |
| Type IV / VI secretion system DotU domain-containing protein | Q9KN50 | Q9KN50_VIBCH | Vibrio cholerae serotype O1 | 2 | 0.7432 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.7168 |
| thiamine diphosphokinase | Q82ZE3 | Q82ZE3_ENTFA | Enterococcus faecalis | 3 | 0.7168 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7103 |
| Sodium-dependent dopamine transporter | Q7K4Y6 | DAT_DROME | Drosophila melanogaster | 2 | 0.7103 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7023 |
| Streptavidin | P22629 | SAV_STRAV | Streptomyces avidinii | 2 | 0.7023 |