Mucusisoflavone A - Compound Card

Mucusisoflavone A

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Mucusisoflavone A

Structure
Zoomed Structure
  • Family: Plantae - Moraceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Isoflavone
Canonical Smiles Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(c(c1)/C=C/[C@]1(C)CCC(=C[C@@H]1c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C)O
InChI InChI=1S/C40H32O10/c1-20-7-9-40(2,10-8-23-12-21(3-5-30(23)43)27-18-49-34-16-24(41)14-32(45)36(34)38(27)47)29(11-20)26-13-22(4-6-31(26)44)28-19-50-35-17-25(42)15-33(46)37(35)39(28)48/h3-6,8,10-19,29,41-46H,7,9H2,1-2H3/b10-8+/t29-,40+/m1/s1
InChIKey UXLMHNXEKOQLBQ-DCAFODOZSA-N
Formula C40H32O10
HBA 10
HBD 6
MW 672.69
Rotatable Bonds 5
TPSA 181.8
LogP 8.01
Number Rings 7
Number Aromatic Rings 6
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.15
Exact Mass 672.2
Number of Lipinski Rule Violations 3
# Species Family Kingdom NCBI Taxonomy ID
1 Ficus mucuso Moraceae Plantae 309328

Showing of synonyms

  • Bankeu JJ, Khayala R, et al. (2011). Isoflavone dimers and other bioactive constituents from the figs of Ficus mucuso.. Journal of natural products,2011, 74(6), 1370-1378. [View] [PubMed]
Pubchem: 53344646
Chebi: 69741
Nmrshiftdb2: 60025750
Metabolights: MTBLC69741

No compound-protein relationship available.

Structure

SMILES: c1cccc(c12)occ(c2=O)-c(ccc3)cc3C=CC4C(C=CCC4)c(ccc5)cc5-c(c6=O)coc(c67)cccc7

Level: 4

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1C=CC2C(C=CCC2)c(ccc3)cc3-c(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1C(C=CCC2)C2C=Cc3cc(ccc3)-c(c4=O)coc(c45)cccc5

Level: 3

Mol. Weight: 672.69 g/mol

Structure

SMILES: C1CC=CCC1C=Cc2cc(ccc2)-c(c3=O)coc(c34)cccc4

Level: 2

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)-c3cc(ccc3)C4C=CCCC4

Level: 2

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1C=CC2C(C=CCC2)c3ccccc3

Level: 2

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1cccc(c12)occ(c2=O)-c3ccccc3

Level: 1

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1C=CC2CC=CCC2

Level: 1

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1C2C=CCCC2

Level: 1

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 672.69 g/mol

Structure

SMILES: C1=CCCCC1

Level: 0

Mol. Weight: 672.69 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 672.69 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.9
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Absorbed
Madin-Darby Canine Kidney
-2.69
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
372.55

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.22
Plasma Protein Binding
100.77
Steady State Volume of Distribution
-

Metabolism

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

Excretion

Clearance
6.58
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-4.94
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Safe
Maximum Tolerated Dose
1.48
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.72
Micronucleos
Toxic
NR-AhR
Toxic
NR-AR
Safe
NR-AR-LBD
Safe
NR-Aromatase
Toxic
NR-ER
Toxic
NR-ER-LBD
Safe
NR-GR
Toxic
NR-PPAR-gamma
Safe
NR-TR
Toxic
T. Pyriformis
-671557.3
Rat (Acute)
2.39
Rat (Chronic Oral)
3.32
Fathead Minnow
860.65
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Toxic
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
67586.09
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.75
Log(P)
8.43
Log S
-8.16
Log(Vapor Pressure)
-2285.12
Melting Point
421.65
pKa Acid
1.54
pKa Basic
8.23
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
IOMT 3 Q06YR3 Q06YR3_MEDTR Medicago truncatula 4 0.9527
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.9438
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.9213
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9203
17beta-hydroxysteroid dehydrogenase O93874 O93874_COCLU Cochliobolus lunatus 4 0.9127
Pteridine reductase O76290 O76290_TRYBB Trypanosoma brucei brucei 3 0.9121
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.9106
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.9058
Trans-1,2-dihydrobenzene-1,2-diol dehydrogenase Q9TQS6 DHDH_MACFA Macaca fascicularis 3 0.9041
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8904
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 3 0.8897
Polyribonucleotide nucleotidyltransferase A7ZS61 PNP_ECO24 Escherichia coli O139:H28 4 0.8876
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8863
Dihydrofolate reductase P22906 DYR_CANAX Candida albicans 4 0.8861
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.8825
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8824
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8814
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8810
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8768
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8760
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 5 0.8746
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 3 0.8723
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8708
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8682
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8659
Steroid C26-monooxygenase P9WPP1 CP125_MYCTU Mycobacterium tuberculosis 3 0.8651
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8610
Transcriptional regulator, PadR-like family A2RI36 A2RI36_LACLM Lactococcus lactis subsp. cremoris 3 0.8551
Transthyretin P02766 TTHY_HUMAN Homo sapiens 4 0.8502
Casein kinase II subunit alpha P68400 CSK21_HUMAN Homo sapiens 3 0.8487
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 4 0.8429
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8368
Fibroblast growth factor receptor 1 P11362 FGFR1_HUMAN Homo sapiens 3 0.8361
Cytidine and deoxycytidylate deaminase zinc-binding region Q82Y41 Q82Y41_NITEU Nitrosomonas europaea 3 0.8328
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.8327
Reaction center protein L chain P0C0Y7 RCEH_RHOSH Rhodobacter sphaeroides 3 0.8286
Soluble cytochrome b562 P0ABE7 C562_ECOLX Escherichia coli 3 0.8283
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.8269
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.8268
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.8223
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8151
Biotin carboxylase P24182 ACCC_ECOLI Escherichia coli 4 0.8120
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.8071
Purine nucleoside phosphorylase DeoD-type P0ABP8 DEOD_ECOLI Escherichia coli 3 0.8052
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.8034
Tetracycline repressor protein class D P0ACT4 TETR4_ECOLX Escherichia coli 3 0.7985
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q4WP27 Q4WP27_ASPFU Aspergillus fumigatus 3 0.7979
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7966
Acetylcholinesterase P21836 ACES_MOUSE Mus musculus 3 0.7943
Caspase-6 P55212 CASP6_HUMAN Homo sapiens 3 0.7925
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7922
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.7903
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7869
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7848
Cytochrome P450 1A1 P04798 CP1A1_HUMAN Homo sapiens 3 0.7837
Peptidyl-prolyl cis-trans isomerase FKBP5 Q13451 FKBP5_HUMAN Homo sapiens 3 0.7812
Insulin-degrading enzyme P14735 IDE_HUMAN Homo sapiens 3 0.7810
cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A Q9Y233 PDE10_HUMAN Homo sapiens 3 0.7806
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7762
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7761
Gag-Pol polyprotein P03367 POL_HV1BR Human immunodeficiency virus type 1 group M subtype B 3 0.7717
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7710
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7695
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7687
Genome polyprotein P26663 POLG_HCVBK Hepatitis C virus genotype 1b 3 0.7681
Bifunctional epoxide hydrolase 2 P34913 HYES_HUMAN Homo sapiens 3 0.7680
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7658
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7623
Serine/threonine-protein kinase 10 O94804 STK10_HUMAN Homo sapiens 3 0.7584
Stimulator of interferon genes protein Q86WV6 STING_HUMAN Homo sapiens 3 0.7531
[Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial Q15119 PDK2_HUMAN Homo sapiens 3 0.7530
Gag-Pol polyprotein P12497 POL_HV1N5 Human immunodeficiency virus type 1 group M subtype B 3 0.7527
Seminal ribonuclease P00669 RNS_BOVIN Bos taurus 3 0.7524
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7515
Glucan 1,3-beta-glucosidase P29717 EXG1_CANAL Candida albicans 2 0.7507
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7493
Major pollen allergen Bet v 1-A P15494 BEV1A_BETPN Betula pendula 3 0.7490
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.7469
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7452
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha P49354 FNTA_HUMAN Homo sapiens 3 0.7437
4-hydroxyphenylacetate 3-monooxygenase Q8YHT7 Q8YHT7_BRUME Brucella melitensis biotype 1 2 0.7413
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7406
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 4 0.7386
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7379
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7371
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7369
Estrogen receptor P03372 ESR1_HUMAN Homo sapiens 4 0.7361
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7361
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7358
Bromodomain protein, putative Q8I240 Q8I240_PLAF7 Plasmodium falciparum 4 0.7354
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7354
Mitogen-activated protein kinase 8 P45983 MK08_HUMAN Homo sapiens 3 0.7350
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7346
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 2 0.7332
Epidermal growth factor receptor P00533 EGFR_HUMAN Homo sapiens 3 0.7331
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7325
Chalcone--flavanone isomerase 1 P28012 CFI1_MEDSA Medicago sativa 3 0.7322
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 4 0.7301
Transthyretin P02767 TTHY_RAT Rattus norvegicus 3 0.7289
Aspartokinase 1, chloroplastic Q9LYU8 AK1_ARATH Arabidopsis thaliana 3 0.7274
Geranylgeranyl transferase type-2 subunit alpha Q08602 PGTA_RAT Rattus norvegicus 3 0.7272
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 3 0.7265
Carbonyl reductase [NADPH] 1 P16152 CBR1_HUMAN Homo sapiens 3 0.7236
Methionine adenosyltransferase 2 subunit beta Q9NZL9 MAT2B_HUMAN Homo sapiens 4 0.7221
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7213
Protein S100-A13 Q99584 S10AD_HUMAN Homo sapiens 3 0.7202
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.7185
3-ketosteroid dehydrogenase Q9RA02 Q9RA02_RHOER Rhodococcus erythropolis 3 0.7184
LIM domain kinase 1 P53667 LIMK1_HUMAN Homo sapiens 3 0.7182
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7180
Disks large homolog 1 Q12959 DLG1_HUMAN Homo sapiens 3 0.7168
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7163
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.7163
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.7161
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7159
Death-associated protein kinase 1 P53355 DAPK1_HUMAN Homo sapiens 3 0.7158
Queuine tRNA-ribosyltransferase P28720 TGT_ZYMMO Zymomonas mobilis subsp. mobilis 3 0.7150
Pteridine reductase 1 Q01782 PTR1_LEIMA Leishmania major 3 0.7148
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7145
Protease O38896 O38896_9HIV1 Human immunodeficiency virus 1 3 0.7139
Cyclin-dependent kinase 9 P50750 CDK9_HUMAN Homo sapiens 3 0.7136
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7123
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7119
Cyclin-dependent kinase 2 P24941 CDK2_HUMAN Homo sapiens 4 0.7110
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7093
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7091
Soluble acetylcholine receptor Q8WSF8 Q8WSF8_APLCA Aplysia californica 3 0.7088
Methionine aminopeptidase 1 P53582 MAP11_HUMAN Homo sapiens 3 0.7085
2',3'-cyclic-nucleotide 3'-phosphodiesterase P16330 CN37_MOUSE Mus musculus 2 0.7062
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7049
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7041
Hygromycin-B 4-O-kinase P00557 KHYB_ECOLX Escherichia coli 3 0.7027
NAD-dependent protein deacetylase Q9WYW0 NPD_THEMA Thermotoga maritima 3 0.7021
Antitumor antibiotic C-1027 apoprotein Q06110 CAGA_STRGL Streptomyces globisporus 3 0.7016
Maltokinase A1TH50 MAK_MYCVP Mycolicibacterium vanbaalenii 3 0.7012
ABC-type polar amino acid transport system, ATPase component Q8RCC2 Q8RCC2_CALS4 Caldanaerobacter subterraneus subsp. tengcongensis 2 0.7011
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7010
Serine/threonine-protein kinase Chk1 O14757 CHK1_HUMAN Homo sapiens 3 0.7010
Beta-lactamase Q9L5C8 Q9L5C8_ECOLX Escherichia coli 3 0.7009

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