Moracin T - Compound Card

Moracin T

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Moracin T

Structure
Zoomed Structure
  • Family: Moraceae
  • Kingdom: Plantae
  • Class: Phenolic
    • Subclass: Benzofuran
Canonical Smiles COc1c(O)cc2c(c1CC=C(C)C)cc(o2)c1cc(O)cc(c1)O
InChI InChI=1S/C20H20O5/c1-11(2)4-5-15-16-9-18(12-6-13(21)8-14(22)7-12)25-19(16)10-17(23)20(15)24-3/h4,6-10,21-23H,5H2,1-3H3
InChIKey BILBQNGVYFSUOZ-UHFFFAOYSA-N
Formula C20H20O5
HBA 5
HBD 3
MW 340.38
Rotatable Bonds 4
TPSA 83.06
LogP 4.73
Number Rings 3
Number Aromatic Rings 3
Heavy Atom Count 25
Formal Charge 0
Fraction CSP3 0.2
Exact Mass 340.13
Number of Lipinski Rule Violations 0
# Species Family Kingdom NCBI Taxonomy ID
1 Morus mesozygia Moraceae Plantae 3054370
2 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]
  • Fozing CDA (2009). Prenylated arylbenzofuran derivatives from Morus mesozygia with antioxidant activity.. Phytochemistry,2009, 70(2), 216-221. [View] [PubMed]
Pubchem: 42605185
Nmrshiftdb2: 60068636

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)oc(c2)-c3ccccc3

Level: 1

Mol. Weight: 194.23 g/mol

Structure

SMILES: c1coc(c12)cccc2

Level: 0

Mol. Weight: 118.13 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 78.11 g/mol

Antioxidant

Absorption

Caco-2 (logPapp)
-5.06
Human Oral Bioavailability 20%
Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-4.840
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
-1.07

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.110
Plasma Protein Binding
81.71
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
Non-Substrate
CYP 3A4 Inhibitor
Inhibitor
CYP 3A4 Substrate
Non-Substrate
OATP1B1
Inhibitor
OATP1B3
Non-Inhibitor

Excretion

Clearance
5.000
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Safe
Bioconcentration Factor
2.350
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
0.950
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.060
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Safe
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Safe
NR-PPAR-gamma
Safe
NR-TR
Safe
T. Pyriformis
1.350
Rat (Acute)
2.060
Rat (Chronic Oral)
3.200
Fathead Minnow
5.160
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
438.770
Hydration Free Energy
-10.210
Log(D) at pH=7.4
3.950
Log(P)
4.51
Log S
-5.77
Log(Vapor Pressure)
-8.16
Melting Point
211.24
pKa Acid
8.96
pKa Basic
6.96
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.9356
cGMP-dependent 3',5'-cyclic phosphodiesterase O00408 PDE2A_HUMAN Homo sapiens 3 0.9331
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.9307
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.9305
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.8873
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8856
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 3 0.8838
tyrosine--tRNA ligase Q4QFJ7 Q4QFJ7_LEIMA Leishmania major 4 0.8601
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.8574
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.8557
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.8488
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8476
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.8438
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8339
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8297
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.8294
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 3 0.8203
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.8187
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8175
histidine kinase O32393 O32393_ARTPT Arthrospira platensis 3 0.8139
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8120
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.8041
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8023
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7987
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7935
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7916
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.7893
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7864
Lactoylglutathione lyase Q9CPU0 LGUL_MOUSE Mus musculus 2 0.7813
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7809
Dihydrofolate reductase P0A017 DYR_STAAU Staphylococcus aureus 4 0.7748
Leucoanthocyanidin dioxygenase Q96323 LDOX_ARATH Arabidopsis thaliana 4 0.7721
Proto-oncogene tyrosine-protein kinase Src P00523 SRC_CHICK Gallus gallus 3 0.7704
cAMP-dependent protein kinase type II-beta regulatory subunit P12369 KAP3_RAT Rattus norvegicus 3 0.7698
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7697
Aldo-keto reductase family 1 member C2 P52895 AK1C2_HUMAN Homo sapiens 3 0.7677
Hypoxanthine phosphoribosyltransferase Q4DRC4 Q4DRC4_TRYCC Trypanosoma cruzi 3 0.7637
cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B Q13370 PDE3B_HUMAN Homo sapiens 3 0.7628
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.7625
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7619
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7609
Rhodopsin kinase GRK1 P28327 GRK1_BOVIN Bos taurus 3 0.7607
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7601
Ribosyldihydronicotinamide dehydrogenase [quinone] P16083 NQO2_HUMAN Homo sapiens 4 0.7589
Serine/threonine-protein kinase 24 Q9Y6E0 STK24_HUMAN Homo sapiens 3 0.7584
17-beta-hydroxysteroid dehydrogenase type 1 P14061 DHB1_HUMAN Homo sapiens 4 0.7574
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 3 0.7548
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7531
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7526
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7502
3-hydroxyisobutyryl-CoA hydrolase, mitochondrial Q6NVY1 HIBCH_HUMAN Homo sapiens 3 0.7498
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7482
Peptidyl-prolyl cis-trans isomerase FKBP5 Q13451 FKBP5_HUMAN Homo sapiens 3 0.7463
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A Q13946 PDE7A_HUMAN Homo sapiens 3 0.7443
Flavin-dependent thymidylate synthase Q9WYT0 THYX_THEMA Thermotoga maritima 3 0.7408
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 2 0.7391
Uridine phosphorylase Q5XA29 Q5XA29_STRP6 Streptococcus pyogenes serotype M6 3 0.7387
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7387
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7381
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.7367
TGF-beta-activated kinase 1 and MAP3K7-binding protein 1 Q15750 TAB1_HUMAN Homo sapiens 3 0.7360
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.7354
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7333
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7333
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7322
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7309
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7265
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7253
Ribulose-1,5 bisphosphate carboxylase/oxygenase large subunit N-methyltransferase, chloroplastic Q43088 RBCMT_PEA Pisum sativum 3 0.7205
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7204
Protein ppBat Q8A8A4 Q8A8A4_BACTN Bacteroides thetaiotaomicron VPI-5482 2 0.7189
Fructose-1,6-bisphosphatase 1 P09467 F16P1_HUMAN Homo sapiens 3 0.7177
Metapyrocatechase Q7WYF5 Q7WYF5_9PSED Pseudomonas alkylphenolica 3 0.7149
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7148
Glucose-1-phosphate thymidylyltransferase Q9HU22 Q9HU22_PSEAE Pseudomonas aeruginosa 3 0.7145
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7137
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7124
cAMP-dependent protein kinase type I-alpha regulatory subunit P00514 KAP0_BOVIN Bos taurus 3 0.7115
CCA-adding enzyme O28126 CCA_ARCFU Archaeoglobus fulgidus 2 0.7112
WxcM-like protein Q12KT8 Q12KT8_SHEDO Shewanella denitrificans 3 0.7082
Protein LlR18A P52778 L18A_LUPLU Lupinus luteus 3 0.7080
Sepiapterin reductase Q64105 SPRE_MOUSE Mus musculus 3 0.7075
Ribosomal small subunit pseudouridine synthase A P0AA43 RSUA_ECOLI Escherichia coli 3 0.7073
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7048
Nuclear receptor ROR-beta P45446 RORB_RAT Rattus norvegicus 2 0.7037
Sulfotransferase 1E1 P49888 ST1E1_HUMAN Homo sapiens 3 0.7031
Histone-lysine N-methyltransferase SETD7 Q8WTS6 SETD7_HUMAN Homo sapiens 3 0.7031
N-terminal acetyltransferase A complex subunit NAT1 P12945 NAT1_YEAST Saccharomyces cerevisiae 2 0.7026
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7023
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7001

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