Moracin SC - Compound Card

Moracin SC

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Moracin SC

Structure
Zoomed Structure
  • Family: Plantae - Moraceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Benzofuran
Canonical Smiles Oc1cc(O)cc(c1)c1cc2c(o1)c1C=CC(Oc1cc2)(C)C
InChI InChI=1S/C19H16O4/c1-19(2)6-5-15-16(23-19)4-3-11-9-17(22-18(11)15)12-7-13(20)10-14(21)8-12/h3-10,20-21H,1-2H3
InChIKey FOQFAPPBTQMKSR-UHFFFAOYSA-N
Formula C19H16O4
HBA 4
HBD 2
MW 308.33
Rotatable Bonds 1
TPSA 62.83
LogP 4.7
Number Rings 4
Number Aromatic Rings 3
Heavy Atom Count 23
Formal Charge 0
Fraction CSP3 0.16
Exact Mass 308.1
Number of Lipinski Rule Violations 0
# 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: 162977000

No compound-protein relationship available.

Structure

SMILES: C1=CCOc(cc2)c1c(c23)oc(c3)-c4ccccc4

Level: 1

Mol. Weight: 308.33 g/mol

Structure

SMILES: c1coc(c12)c3c(cc2)OCC=C3

Level: 0

Mol. Weight: 308.33 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 308.33 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-4.72
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.76
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-0.85

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
0.99
Plasma Protein Binding
66.51
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
5.32
Organic Cation Transporter 2
Non-Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.19
Biodegradation
Safe
Carcinogenesis
Toxic
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.99
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
5.56
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
3.11
Rat (Acute)
2.21
Rat (Chronic Oral)
2.43
Fathead Minnow
4.82
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Safe

General Properties

Boiling Point
445.24
Hydration Free Energy
-11.38
Log(D) at pH=7.4
4.41
Log(P)
4.46
Log S
-5.35
Log(Vapor Pressure)
-9.12
Melting Point
237.32
pKa Acid
8.59
pKa Basic
6.28
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.9381
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9373
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.9307
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.9229
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.9039
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8974
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8953
Integrin alpha-L P20701 ITAL_HUMAN Homo sapiens 3 0.8951
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 3 0.8677
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.8657
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.8636
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.8615
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.8559
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8556
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.8544
Multidrug-efflux transporter 1 regulator P39075 BMRR_BACSU Bacillus subtilis 3 0.8536
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8510
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 4 0.8445
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.8219
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.8211
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8191
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8146
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.8081
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 5 0.7997
3-alpha-hydroxysteroid dehydrogenase P23457 DIDH_RAT Rattus norvegicus 3 0.7973
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.7969
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7879
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.7822
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7810
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7778
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 4 0.7771
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7762
Aldo-keto reductase family 1 member D1 P51857 AK1D1_HUMAN Homo sapiens 3 0.7762
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7704
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.7700
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.7685
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7653
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.7642
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7641
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.7626
Beta-1 adrenergic receptor P07700 ADRB1_MELGA Meleagris gallopavo 3 0.7611
Tyrosine-protein kinase JAK2 O60674 JAK2_HUMAN Homo sapiens 3 0.7550
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7540
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7526
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7520
Bifunctional adenosylcobalamin biosynthesis protein CobU Q05599 COBU_SALTY Salmonella typhimurium 4 0.7507
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7477
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.7422
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 4 0.7408
Lanosterol 14-alpha-demethylase Q385E8 Q385E8_TRYB2 Trypanosoma brucei brucei 3 0.7365
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.7345
Dihydrofolate reductase P0ABQ4 DYR_ECOLI Escherichia coli 3 0.7344
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7344
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7342
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7336
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7306
HLA class I histocompatibility antigen, B alpha chain P01889 HLAB_HUMAN Homo sapiens 3 0.7280
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7271
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7271
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7226
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.7218
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7186
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.7179
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7175
NAD(P)H dehydrogenase [quinone] 1 P15559 NQO1_HUMAN Homo sapiens 3 0.7146
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 3 0.7120
Rac-like GTP-binding protein ARAC7 O82480 RAC7_ARATH Arabidopsis thaliana 3 0.7116
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7115
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 5 0.7108
Vitamin D3 receptor P13053 VDR_RAT Rattus norvegicus 5 0.7082
Purine nucleoside phosphorylase P00491 PNPH_HUMAN Homo sapiens 3 0.7070
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 5 0.7069
Ferrochelatase, mitochondrial P22830 HEMH_HUMAN Homo sapiens 3 0.7055
Vitamin D3 receptor A Q9PTN2 VDRA_DANRE Danio rerio 5 0.7054
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7049
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7034
Protein polybromo-1 Q86U86 PB1_HUMAN Homo sapiens 4 0.7019
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 4 0.7011
Gastrotropin P51161 FABP6_HUMAN Homo sapiens 3 0.7007
Vitamin D3 receptor P11473 VDR_HUMAN Homo sapiens 5 0.7001

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