Microfolian - Compound Card

Microfolian

Select a section from the left sidebar

Microfolian

Structure
Zoomed Structure
  • Family: Plantae - Ptaeroxylaceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Prenylated Chalcone
Canonical Smiles CO[C@@]1(CC=C(C)C)C(=C(CC=C(C)C)C(=O)[C@](C1=O)(O)C(=O)/C=C/c1ccccc1)O
InChI InChI=1S/C26H30O6/c1-17(2)11-13-20-22(28)25(32-5,16-15-18(3)4)24(30)26(31,23(20)29)21(27)14-12-19-9-7-6-8-10-19/h6-12,14-15,28,31H,13,16H2,1-5H3/b14-12+/t25-,26+/m0/s1
InChIKey YUMQTFFNTQBOGJ-GZCDYTBJSA-N
Formula C26H30O6
HBA 6
HBD 2
MW 438.52
Rotatable Bonds 8
TPSA 100.9
LogP 4.06
Number Rings 2
Number Aromatic Rings 1
Heavy Atom Count 32
Formal Charge 0
Fraction CSP3 0.35
Exact Mass 438.2
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Cedrelopsis microfoliolata Ptaeroxylaceae Plantae 1304322

Showing of synonyms

  • Koorbanally NA, Randrianarivelojosia M, et al. (2002). Bioactive Constituents of Cedrelopsis microfoliata. Journal of natural products, 2002, 65(9), 1349–1352. [View]
Pubchem: 10884656
Nmrshiftdb2: 89576

No compound-protein relationship available.

Structure

SMILES: O=C1C=CCC(=O)C1C(=O)C=Cc2ccccc2

Level: 1

Mol. Weight: 438.52 g/mol

Structure

SMILES: O=C1C=CCC(=O)C1

Level: 0

Mol. Weight: 438.52 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 438.52 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.42
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.680
Human Oral Bioavailability 50%
Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-2.32

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.920
Plasma Protein Binding
87.34
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
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
Substrate
OATP1B1
Non-Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
2.470
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-0.320
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.000
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
8.740
Micronucleos
Toxic
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
Safe
T. Pyriformis
-37.850
Rat (Acute)
2.520
Rat (Chronic Oral)
3.320
Fathead Minnow
5.350
Respiratory Disease
Toxic
Skin Sensitisation
Safe
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
406.740
Hydration Free Energy
-3.540
Log(D) at pH=7.4
3.160
Log(P)
5.09
Log S
-4.52
Log(Vapor Pressure)
-8.14
Melting Point
128.37
pKa Acid
4.68
pKa Basic
2.6
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.9139
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.8969
Prolyl endopeptidase P23687 PPCE_PIG Sus scrofa 3 0.8550
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7995
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7894
Endoplasmin P41148 ENPL_CANLF Canis lupus familiaris 3 0.7871
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 2 0.7811
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7789
Prothrombin P00734 THRB_HUMAN Homo sapiens 3 0.7708
Caffeoyl-CoA O-methyltransferase Q40313 CAMT_MEDSA Medicago sativa 3 0.7686
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7652
Sodium-dependent dopamine transporter Q7K4Y6 DAT_DROME Drosophila melanogaster 2 0.7607
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 2 0.7603
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 2 0.7582
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 3 0.7569
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 2 0.7527
NADPH-dependent oxidoreductase 2-alkenal reductase Q39172 AER_ARATH Arabidopsis thaliana 2 0.7510
Single-stranded-DNA-specific exonuclease RecJ D0EM60 D0EM60_DEIRD Deinococcus radiodurans 3 0.7463
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 2 0.7433
Coagulation factor X P00742 FA10_HUMAN Homo sapiens 3 0.7344
prolyl oligopeptidase Q9X6R4 Q9X6R4_AERCA Aeromonas caviae 3 0.7341
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 2 0.7325
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7287
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7287
Chalcone synthase 2 P30074 CHS2_MEDSA Medicago sativa 2 0.7284
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 2 0.7217
3-hydroxy-3-methylglutaryl-coenzyme A reductase P04035 HMDH_HUMAN Homo sapiens 2 0.7135
Penicillin V acylase P12256 PAC_LYSSH Lysinibacillus sphaericus 3 0.7115
Nonspecific lipid-transfer protein, putative C9ZUV7 C9ZUV7_TRYB9 Trypanosoma brucei gambiense 2 0.7042
Nucleoside diphosphate kinase Q5UQL3 NDK_MIMIV Acanthamoeba polyphaga mimivirus 3 0.7037
Mycocyclosin synthase P9WPP7 CP121_MYCTU Mycobacterium tuberculosis 2 0.7018

Download SDF