Moracin G - Compound Card

Moracin G

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Moracin G

Structure
Zoomed Structure
  • Family: Moraceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Benzofuran
Canonical Smiles COc1cc(OC)cc(c1)c1cc2c(o1)c1CC=C(COc1c(c2)C)C
InChI InChI=1S/C22H22O4/c1-13-5-6-19-21(25-12-13)14(2)7-16-10-20(26-22(16)19)15-8-17(23-3)11-18(9-15)24-4/h5,7-11H,6,12H2,1-4H3
InChIKey MQEQHGGPAYLCTD-UHFFFAOYSA-N
Formula C22H22O4
HBA 4
HBD 0
MW 350.41
Rotatable Bonds 3
TPSA 40.83
LogP 5.31
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 26
Formal Charge 0
Fraction CSP3 0.27
Exact Mass 350.15
Number of Lipinski Rule Violations 1
# Species Family Kingdom NCBI Taxonomy ID
1 Morus mesozygia Moraceae Plantae 3054370

Showing of synonyms

  • Kapche GD, Amadou D, et al. (2011). Hepatoprotective and antioxidant arylbenzofurans and flavonoids from the twigs of Morus mesozygia.. Planta medica,2011, 77(10), 1044-1047. [View] [PubMed]
Pubchem: 162974982
CPRiL: 457876
Structure

SMILES: C1C=CCOc(cc2)c1c(c23)oc(c3)-c4ccccc4

Level: 1

Mol. Weight: 262.31 g/mol

Structure

SMILES: c1coc(c12)c3c(cc2)OCC=CC3

Level: 0

Mol. Weight: 186.21 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.99
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.540
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.98

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Penetrable
Fraction Unbound (Human)
1.520
Plasma Protein Binding
65.3
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
8.940
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
2.540
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Safe
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
0.780
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
7.700
Micronucleos
Toxic
NR-AhR
Toxic
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
-1.260
Rat (Acute)
2.300
Rat (Chronic Oral)
2.060
Fathead Minnow
5.550
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Safe
SR-p53
Safe

General Properties

Boiling Point
460.280
Hydration Free Energy
-6.920
Log(D) at pH=7.4
4.030
Log(P)
6.28
Log S
-5.75
Log(Vapor Pressure)
-7.52
Melting Point
130.37
pKa Acid
10.93
pKa Basic
6.84
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9477
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.9174
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.9062
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9040
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.9025
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.8992
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8924
Multidrug-efflux transporter 1 regulator P39075 BMRR_BACSU Bacillus subtilis 3 0.8756
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.8674
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.8631
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8542
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.8501
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8493
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8473
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.8467
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.8378
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 4 0.8333
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8330
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8253
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.8119
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.8071
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 3 0.8054
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7985
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.7970
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 2 0.7944
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7863
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7846
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7838
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7783
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7777
Beta-2-microglobulin P61769 B2MG_HUMAN Homo sapiens 3 0.7770
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7759
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7711
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7703
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7692
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7681
11-beta-hydroxysteroid dehydrogenase 1 P28845 DHI1_HUMAN Homo sapiens 3 0.7598
Beta-lactoglobulin P02754 LACB_BOVIN Bos taurus 3 0.7579
CmeR Q7B8P6 Q7B8P6_CAMJU Campylobacter jejuni 2 0.7561
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 4 0.7551
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.7516
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7514
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7512
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 3 0.7488
Retinol-binding protein 2 P06768 RET2_RAT Rattus norvegicus 3 0.7482
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7470
Gag-Pol polyprotein P03366 POL_HV1B1 Human immunodeficiency virus type 1 group M subtype B 4 0.7447
AGAP003309-PA A0A1U7F4W2 A0A1U7F4W2_ANOGA Anopheles gambiae 3 0.7436
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7402
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7397
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7376
Poly [ADP-ribose] polymerase 1 P09874 PARP1_HUMAN Homo sapiens 3 0.7332
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.7290
Albumin P02768 ALBU_HUMAN Homo sapiens 3 0.7275
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 2 0.7246
N-terminal acetyltransferase A complex subunit NAT1 P12945 NAT1_YEAST Saccharomyces cerevisiae 2 0.7224
Aldo-keto reductase family 1 member C3 P42330 AK1C3_HUMAN Homo sapiens 3 0.7205
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7195
Retinol-binding protein 1 P02696 RET1_RAT Rattus norvegicus 3 0.7194
Casein kinase II subunit alpha P28523 CSK2A_MAIZE Zea mays 3 0.7194
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7161
Phosphodiesterase Q53I60 Q53I60_TRYCR Trypanosoma cruzi 3 0.7130
E3 ubiquitin-protein ligase Mdm2 Q00987 MDM2_HUMAN Homo sapiens 3 0.7126
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7095
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7091
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7089
Reductase homolog Q9ZGC1 Q9ZGC1_STRCY Streptomyces cyanogenus 3 0.7085
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7078
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7060
Aldo-keto reductase family 1 member B1 P15121 ALDR_HUMAN Homo sapiens 3 0.7045
Aldo-keto reductase family 1 member B10 O60218 AK1BA_HUMAN Homo sapiens 3 0.7019
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7014
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7009

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