Leucason - Compound Card

Leucason

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Leucason

Structure
Zoomed Structure
  • Family: Plantae - Lamiaceae
  • Kingdom: Plantae
  • Class: Ketone
    • Subclass: Substituted Benzopyran
Canonical Smiles CC(=Cc1ccc2c(c1C)oc(cc2=O)C)C
InChI InChI=1S/C15H16O2/c1-9(2)7-12-5-6-13-14(16)8-10(3)17-15(13)11(12)4/h5-8H,1-4H3
InChIKey LHJRPISXRGEVQO-UHFFFAOYSA-N
Formula C15H16O2
HBA 2
HBD 0
MW 228.29
Rotatable Bonds 1
TPSA 30.21
LogP 3.83
Number Rings 2
Number Aromatic Rings 2
Heavy Atom Count 17
Formal Charge 0
Fraction CSP3 0.27
Exact Mass 228.12
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Leucas inflata Lamiaceae Plantae 483827

Showing of synonyms

  • Ele S, G/Yesus T, et al. (2007). Chemical studies of Leucas martinicensis. M.Sc. Thesis, Addis Ababa University, Ethiopia,2007. [View] [PubMed]
Pubchem: 15479578
Nmrshiftdb2: 70041116

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 228.29 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.7
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.1
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.35

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.06
Plasma Protein Binding
61.27
Steady State Volume of Distribution
-

Metabolism

Breast Cancer Resistance Protein
Non-Inhibitor
CYP 1A2 Inhibitor
Inhibitor
CYP 1A2 Substrate
Substrate
CYP 2C19 Inhibitor
Inhibitor
CYP 2C19 Substrate
Substrate
CYP 2C9 Inhibitor
Non-Inhibitor
CYP 2C9 Substrate
Substrate
CYP 2D6 Inhibitor
Non-Inhibitor
CYP 2D6 Substrate
Substrate
CYP 3A4 Inhibitor
Non-Inhibitor
CYP 3A4 Substrate
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
7.49
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
1.63
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.08
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
4.99
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
Safe
T. Pyriformis
4.43
Rat (Acute)
1.95
Rat (Chronic Oral)
1.67
Fathead Minnow
4.55
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
351.34
Hydration Free Energy
-7.83
Log(D) at pH=7.4
3.69
Log(P)
3.9
Log S
-4.56
Log(Vapor Pressure)
-5.06
Melting Point
112.4
pKa Acid
9.82
pKa Basic
3.48
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8746
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.8746
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8631
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.8631
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8553
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.8553
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8528
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8528
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8409
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8409
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8409
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8409
Caspase-7 P55210 CASP7_HUMAN Homo sapiens 3 0.8385
Caspase-7 P55210 CASP7_HUMAN Homo sapiens 3 0.8385
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8080
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.8080
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7959
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7959
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7958
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7958
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 4 0.7924
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 4 0.7924
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7898
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7898
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7888
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7888
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7859
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7859
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7785
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7785
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 4 0.7751
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 4 0.7751
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7625
Cytochrome P450 monooxygenase Q5YNS8 Q5YNS8_NOCFA Nocardia farcinica 3 0.7625
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7605
Retinol-binding protein 2 P50120 RET2_HUMAN Homo sapiens 3 0.7605
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7584
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7584
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7581
Pancreatic alpha-amylase P04746 AMYP_HUMAN Homo sapiens 2 0.7581
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7580
Succinate dehydrogenase [ubiquinone] flavoprotein subunit, mitochondrial Q0QF01 SDHA_PIG Sus scrofa 3 0.7580
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 3 0.7568
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 3 0.7568
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7494
Nuclear receptor subfamily 1 group I member 2 O75469 NR1I2_HUMAN Homo sapiens 3 0.7494
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7492
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 2 0.7492
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7401
Polymerase acidic protein C3W5S0 C3W5S0_I09A0 Influenza A virus 2 0.7401
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 3 0.7363
Scytalone dehydratase P56221 SCYD_MAGO7 Pyricularia oryzae 3 0.7363
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7132
Retinol-binding protein 1 P09455 RET1_HUMAN Homo sapiens 3 0.7132
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7129
Vitamin D(3) 25-hydroxylase C4B644 CPVDH_PSEAH Pseudonocardia autotrophica 3 0.7129
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7127
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7127
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7120
Retinol dehydratase Q26490 Q26490_SPOFR Spodoptera frugiperda 3 0.7120
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7093
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 3 0.7093
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7083
Retinaldehyde-binding protein 1 P12271 RLBP1_HUMAN Homo sapiens 3 0.7083
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7077
Sulfotransferase 2A1 Q06520 ST2A1_HUMAN Homo sapiens 3 0.7077
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7076
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7076
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7069
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7069
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7016
ADP compounds hydrolase NudE P45799 NUDE_ECOLI Escherichia coli 2 0.7016

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