3-(3', 4'-methylenedioxyphenyl)-2,3-epoxypropanol - Compound Card

3-(3', 4'-methylenedioxyphenyl)-2,3-epoxypropanol

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3-(3', 4'-methylenedioxyphenyl)-2,3-epoxypropanol

Structure
Zoomed Structure
  • Family: Plantae - Leguminosae/Fabaceae
  • Kingdom: Plantae
  • Class: Phenolic
Canonical Smiles OCC1OC1c1ccc2c(c1)OCO2
InChI InChI=1S/C10H10O4/c11-4-9-10(14-9)6-1-2-7-8(3-6)13-5-12-7/h1-3,9-11H,4-5H2
InChIKey IMHBXFDZJAZCHE-UHFFFAOYSA-N
Formula C10H10O4
HBA 4
HBD 1
MW 194.19
Rotatable Bonds 2
TPSA 51.22
LogP 0.85
Number Rings 3
Number Aromatic Rings 1
Heavy Atom Count 14
Formal Charge 0
Fraction CSP3 0.4
Exact Mass 194.06
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Erythrina droogmansiana Leguminosae/Fabaceae Plantae 2803568

Showing of synonyms

  • Talla E, Yaya GAJ, et al. (2016). Chemical constituents from Erythrina droogmansiana (Fabaceae), radical scavenging and antibacterial potential of some extracts and compounds. NPAIJ,2016, 12(1), 012-020. [View]

No compound-protein relationship available.

Structure

SMILES: O1CC1c(c2)ccc(c23)OCO3

Level: 1

Mol. Weight: 194.19 g/mol

Structure

SMILES: O1COc(c12)cccc2

Level: 0

Mol. Weight: 194.19 g/mol

Structure

SMILES: C1CO1

Level: 0

Mol. Weight: 194.19 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.82
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-3.8
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-3.24

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
0.31
Plasma Protein Binding
-12.23
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
Non-Inhibitor
CYP 2C19 Substrate
Non-Substrate
CYP 2C9 Inhibitor
Non-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
Non-Inhibitor

Excretion

Clearance
12.64
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Toxic
Avian
Safe
Bee
Toxic
Bioconcentration Factor
0.79
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Safe
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
-0.37
Liver Injury II
Safe
hERG Blockers
Safe
Daphnia Maga
4.58
Micronucleos
Toxic
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
Safe
T. Pyriformis
3.14
Rat (Acute)
1.92
Rat (Chronic Oral)
1.63
Fathead Minnow
4.05
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
338.96
Hydration Free Energy
-9.29
Log(D) at pH=7.4
0.62
Log(P)
1.01
Log S
-1.7
Log(Vapor Pressure)
-5.12
Melting Point
42.23
pKa Acid
7.92
pKa Basic
-1.0
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9447
Endothiapepsin P11838 CARP_CRYPA Cryphonectria parasitica 3 0.9089
Norsolorinic acid synthase Q12053 AFLC_ASPPU Aspergillus parasiticus 3 0.8970
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8629
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8469
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 3 0.8309
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.8249
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.8222
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.8211
ADP-ribosylation factor 1 P84077 ARF1_HUMAN Homo sapiens 2 0.8204
MAP kinase-activated protein kinase 2 P49137 MAPK2_HUMAN Homo sapiens 3 0.8087
Nicotinate-nucleotide--dimethylbenzimidazole phosphoribosyltransferase Q05603 COBT_SALTY Salmonella typhimurium 3 0.8031
Proton-gated ion channel Q7NDN8 GLIC_GLOVI Gloeobacter violaceus 3 0.8005
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7843
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7751
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase Q81LL4 MTNN_BACAN Bacillus anthracis 3 0.7624
histone deacetylase A5H660 A5H660_SCHMA Schistosoma mansoni 3 0.7622
Chloramphenicol 3-O phosphotransferase Q56148 CPT_STRVP Streptomyces venezuelae 3 0.7600
Flavin reductase like domain-containing protein Q4UKE8 Q4UKE8_RICFE Rickettsia felis 3 0.7472
L-lactate dehydrogenase Q5SJA1 LDH_THET8 Thermus thermophilus 3 0.7463
Transcriptional activator, LuxR/UhpA family of regulators Q7NQP7 Q7NQP7_CHRVO Chromobacterium violaceum 3 0.7438
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7400
Putative S-adenosyl-L-methionine-dependent methyltransferase ML2640 Q9CCZ4 Y2640_MYCLE Mycobacterium leprae 3 0.7399
Uncharacterized protein Q3F0V8 Q3F0V8_BACTI Bacillus thuringiensis serovar israelensis ATCC 35646 3 0.7360
cGMP-dependent protein kinase 1 P00516 KGP1_BOVIN Bos taurus 3 0.7360
Phenylalanine-4-hydroxylase P00439 PH4H_HUMAN Homo sapiens 2 0.7349
NAD(P)H-hydrate epimerase Q8K4Z3 NNRE_MOUSE Mus musculus 3 0.7309
Transitional endoplasmic reticulum ATPase P55072 TERA_HUMAN Homo sapiens 3 0.7290
Beta-galactoside-specific lectin 4 Q6ITZ3 ML4_VISAL Viscum album 2 0.7269
Mitochondrial poly(A) polymerase F1NBW0 F1NBW0_CHICK Gallus gallus 2 0.7259
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 2 0.7254
16S rRNA (adenine(1408)-N(1))-methyltransferase A8C927 NPMA_ECOLX Escherichia coli 3 0.7252
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7205
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7199
tRNA (adenine(9)-N1)-methyltransferase Q4J894 TRM10_SULAC Sulfolobus acidocaldarius 3 0.7197
Transitional endoplasmic reticulum ATPase Q01853 TERA_MOUSE Mus musculus 3 0.7168
UDP-galactopyranose mutase Q48485 GLF1_KLEPN Klebsiella pneumoniae 3 0.7165
Type II methyltransferase M.TaqI P14385 MTTA_THEAQ Thermus aquaticus 3 0.7158
4-hydroxyphenylacetate 3-monooxygenase, reductase component Q5SJP7 HPAC_THET8 Thermus thermophilus 3 0.7154
Ribosomal RNA large subunit methyltransferase H P0C1V0 RLMH_STAAU Staphylococcus aureus 3 0.7143
Cystathionine gamma-synthase P56069 METB_HELPY Helicobacter pylori 3 0.7114
DNA (cytosine-5)-methyltransferase 1 Q9AXT8 H32_ARATH Zea mays 3 0.7099
D-aminoacyl-tRNA deacylase Q8IIS0 DTD_PLAF7 Plasmodium falciparum 2 0.7093
PTS system glucose-specific EIIA component P69783 PTGA_ECOLI Escherichia coli 3 0.7072
NADPH dehydrogenase 1 Q02899 OYE1_SACPS Saccharomyces pastorianus 3 0.7064
RNA 2'-O ribose methyltransferase Q5SLL8 Q5SLL8_THET8 Thermus thermophilus 3 0.7058
Polyprotein Q80J95 Q80J95_9CALI Murine norovirus 1 2 0.7051
NAD-dependent protein deacetylase sirtuin-3, mitochondrial Q9NTG7 SIR3_HUMAN Homo sapiens 4 0.7048
Ribosomal RNA small subunit methyltransferase Nep1 Q57977 NEP1_METJA Methanocaldococcus jannaschii 3 0.7045
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 2 0.7009
APH(2'')-Id O68183 O68183_ENTCA Enterococcus casseliflavus 4 0.7004
Thermolysin P00800 THER_BACTH Bacillus thermoproteolyticus 3 0.7004

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