Methylanhydrovilangin - Compound Card

Methylanhydrovilangin

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Methylanhydrovilangin

Structure
Zoomed Structure
  • Family: Plantae - Myrsinaceae
  • Kingdom: Plantae
  • Class: Quinone
Canonical Smiles CCCCCCCCCCCC1=C(O)C(=O)C2=C(C1=O)OC1=C(C2C)C(=O)C(=C(C1=O)CCCCCCCCCCC)O
InChI InChI=1S/C36H52O7/c1-4-6-8-10-12-14-16-18-20-22-25-29(37)33(41)27-24(3)28-34(42)30(38)26(32(40)36(28)43-35(27)31(25)39)23-21-19-17-15-13-11-9-7-5-2/h24,37-38H,4-23H2,1-3H3
InChIKey PSIOYNVYDPZURD-UHFFFAOYSA-N
Formula C36H52O7
HBA 7
HBD 2
MW 596.81
Rotatable Bonds 20
TPSA 117.97
LogP 8.93
Number Rings 3
Number Aromatic Rings 0
Heavy Atom Count 43
Formal Charge 0
Fraction CSP3 0.67
Exact Mass 596.37
Number of Lipinski Rule Violations 2
# Species Family Kingdom NCBI Taxonomy ID
1 Myrsine africana Myrsinaceae Plantae 59982

Showing of synonyms

  • Arot Manguro LO, Midiwo JO, et al. (2003). Benzoquinone derivatives of Myrsine africana and Maesa lanceolata.. Phytochemistry,2003,64(4),855-862. [View] [PubMed]
Pubchem: 101762593
Nmrshiftdb2: 70027923

No compound-protein relationship available.

Structure

SMILES: O=C1C=CC(=O)C(=C12)OC3=C(C2)C(=O)C=CC3=O

Level: 0

Mol. Weight: 596.81 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.73
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.64
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Substrate
Skin Permeability
3.38

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.74
Plasma Protein Binding
58.96
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
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Inhibitor

Excretion

Clearance
2.6
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-1.43
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.14
Liver Injury II
Safe
hERG Blockers
Toxic
Daphnia Maga
6.13
Micronucleos
Safe
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
Toxic
T. Pyriformis
-12791.45
Rat (Acute)
2.57
Rat (Chronic Oral)
3.65
Fathead Minnow
34.61
Respiratory Disease
Safe
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
290.31
Hydration Free Energy
-2.92
Log(D) at pH=7.4
5.4
Log(P)
10.9
Log S
-5.29
Log(Vapor Pressure)
-12.37
Melting Point
106.35
pKa Acid
3.9
pKa Basic
-0.5
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.8104
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.8104
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7682
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7682
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7624
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7624
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7515
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7515
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7505
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7505
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7460
Phosphotriesterase Q5KZU5 Q5KZU5_GEOKA Geobacillus kaustophilus 2 0.7460
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7396
3-alpha-(or 20-beta)-hydroxysteroid dehydrogenase P19992 HSD_STREX Streptomyces exfoliatus 3 0.7396
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7386
Type IV / VI secretion system DotU domain-containing protein Q9KN50 Q9KN50_VIBCH Vibrio cholerae serotype O1 2 0.7386
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7358
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7358
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7341
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 2 0.7341
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7327
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7327
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7292
Streptavidin P22629 SAV_STRAV Streptomyces avidinii 2 0.7292
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7275
Solanesyl diphosphate synthase 3, chloroplastic/mitochondrial Q5HZ00 SPS3_ARATH Arabidopsis thaliana 2 0.7275
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7179
Geranyl diphosphate synthase large subunit Q9SBR3 Q9SBR3_MENPI Mentha piperita 3 0.7179
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7178
Genome polyprotein O92972 POLG_HCVJ4 Hepatitis C virus genotype 1b 2 0.7178
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7002
Pyridoxal kinase, putative C4LVZ4 C4LVZ4_ENTHI Entamoeba histolytica 3 0.7002
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7001
12-oxophytodienoate reductase 1 Q9XG54 OPR1_SOLLC Solanum lycopersicum 2 0.7001

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