Mucusisoflavone C - Compound Card

Mucusisoflavone C

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Mucusisoflavone C

Structure
Zoomed Structure
  • Family: Plantae - Moraceae
  • Kingdom: Plantae
  • Class: Flavonoid
    • Subclass: Isoflavone
Canonical Smiles CC(=CC(c1c(O)cc(c2c1occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O)c1cc(ccc1O)c1coc2c(c1=O)c(O)cc(c2)O)C
InChI InChI=1S/C40H34O10/c1-19(2)5-6-23-12-21(7-9-29(23)42)28-18-50-40-35(32(45)16-33(46)37(40)39(28)48)26(11-20(3)4)25-13-22(8-10-30(25)43)27-17-49-34-15-24(41)14-31(44)36(34)38(27)47/h5,7-18,26,41-46H,6H2,1-4H3
InChIKey HCKWMBTVENMFOU-UHFFFAOYSA-N
Formula C40H34O10
HBA 10
HBD 6
MW 674.7
Rotatable Bonds 7
TPSA 181.8
LogP 8.07
Number Rings 6
Number Aromatic Rings 6
Heavy Atom Count 50
Formal Charge 0
Fraction CSP3 0.15
Exact Mass 674.22
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: 53344647
Chebi: 69743
Nmrshiftdb2: 60025754
Metabolights: MTBLC69743
Bindingdb: 50349974

No compound-protein relationship available.

Structure

SMILES: c1ccccc1-c(c2=O)coc(c23)c(ccc3)Cc4cc(ccc4)-c(c5=O)coc(c56)cccc6

Level: 3

Mol. Weight: 674.7 g/mol

Structure

SMILES: O=c1ccoc(c12)c(ccc2)Cc3cc(ccc3)-c(c4=O)coc(c45)cccc5

Level: 2

Mol. Weight: 674.7 g/mol

Structure

SMILES: c1ccccc1Cc(ccc2)c(c23)occ(c3=O)-c4ccccc4

Level: 2

Mol. Weight: 674.7 g/mol

Structure

SMILES: c1ccccc1Cc(ccc2)c(c23)occc3=O

Level: 1

Mol. Weight: 674.7 g/mol

Structure

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

Level: 1

Mol. Weight: 674.7 g/mol

Structure

SMILES: c1cccc(c12)occc2=O

Level: 0

Mol. Weight: 674.7 g/mol

Structure

SMILES: c1ccccc1

Level: 0

Mol. Weight: 674.7 g/mol

No bioactivities available.

Absorption

Caco-2 (logPapp)
-5.91
Human Oral Bioavailability 20%
Non-Bioavailable
Human Intestinal Absorption
Non-Absorbed
Madin-Darby Canine Kidney
-3.63
Human Oral Bioavailability 50%
Non-Bioavailable
P-Glycoprotein Inhibitor
Non-Inhibitor
P-Glycoprotein Substrate
Non-Substrate
Skin Permeability
255.48

Distribution

Blood-Brain Barrier (CNS)
-
Blood-Brain Barrier
Non-Penetrable
Fraction Unbound (Human)
1.29
Plasma Protein Binding
96.24
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
6.06
Organic Cation Transporter 2
Inhibitor
Half-Life of Drug
-

Toxicity

AMES Mutagenesis
Safe
Avian
Safe
Bee
Toxic
Bioconcentration Factor
-2.52
Biodegradation
Safe
Carcinogenesis
Safe
Crustacean
Toxic
Liver Injury I (DILI)
Toxic
Eye Corrosion
Safe
Eye Irritation
Toxic
Maximum Tolerated Dose
1.5
Liver Injury II
Toxic
hERG Blockers
Safe
Daphnia Maga
6.73
Micronucleos
Toxic
NR-AhR
Safe
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
Toxic
T. Pyriformis
-458973.86
Rat (Acute)
2.34
Rat (Chronic Oral)
3.26
Fathead Minnow
593.64
Respiratory Disease
Toxic
Skin Sensitisation
Toxic
SR-ARE
Safe
SR-ATAD5
Safe
SR-HSE
Safe
SR-MMP
Toxic
SR-p53
Toxic

General Properties

Boiling Point
43338.96
Hydration Free Energy
-2.92
Log(D) at pH=7.4
4.08
Log(P)
8.79
Log S
-7.96
Log(Vapor Pressure)
-1504.72
Melting Point
332.47
pKa Acid
4.55
pKa Basic
8.47
Protein Name UniProt ID Entry Name Species #Pharmacophore Points Probability (0.7 ≤ Tversky Score ≤ 1.0)
IOMT 3 Q06YR3 Q06YR3_MEDTR Medicago truncatula 4 0.9505
Biflaviolin synthase CYP158A1 Q9KZF5 C1581_STRCO Streptomyces coelicolor / M145) 3 0.9375
Toxoflavin degrading enzyme E3SET7 E3SET7_PAEPO Paenibacillus polymyxa 3 0.9191
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 4 0.9164
HTH-type transcriptional regulator TtgR Q9AIU0 TTGR_PSEPT Pseudomonas putida 3 0.9070
Mycinamicin III 3''-O-methyltransferase Q49492 MYCF_MICGR Micromonospora griseorubida 2 0.9064
Histone deacetylase 4 P56524 HDAC4_HUMAN Homo sapiens 3 0.8911
Bromodomain-containing protein 2 P25440 BRD2_HUMAN Homo sapiens 3 0.8908
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8808
Photosynthetic reaction center cytochrome c subunit P07173 CYCR_BLAVI Blastochloris viridis 3 0.8732
Thymidylate synthase P00469 TYSY_LACCA Lacticaseibacillus casei 3 0.8700
Steroid Delta-isomerase P00947 SDIS_COMTE Comamonas testosteroni 3 0.8690
Lactotransferrin P24627 TRFL_BOVIN Bos taurus 3 0.8662
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8631
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q4WP27 Q4WP27_ASPFU Aspergillus fumigatus 3 0.8625
Polymerase acidic protein Q5EP34 Q5EP34_9INFA Influenza A virus 3 0.8610
Liver carboxylesterase 1 P23141 EST1_HUMAN Homo sapiens 3 0.8543
Dihydrofolate reductase P00378 DYR_CHICK Gallus gallus 3 0.8495
Capsid protein Q9WBP8 Q9WBP8_9VIRU Adeno-associated virus - 1 3 0.8475
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.8450
Caspase-6 P55212 CASP6_HUMAN Homo sapiens 3 0.8438
Protease O38896 O38896_9HIV1 Human immunodeficiency virus 1 3 0.8420
Dihydropteroate synthase Q81VW8 Q81VW8_BACAN Bacillus anthracis 4 0.8373
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.8265
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.8226
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.8178
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.8156
Peptidyl-prolyl cis-trans isomerase FKBP1A P62942 FKB1A_HUMAN Homo sapiens 3 0.8148
ActVA 6 protein Q53908 Q53908_STRCH Streptomyces coelicolor 3 0.8101
Cathepsin S P25774 CATS_HUMAN Homo sapiens 3 0.8068
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.8045
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 P04191 AT2A1_RABIT Oryctolagus cuniculus 3 0.7970
Bromodomain-containing protein 9 Q9H8M2 BRD9_HUMAN Homo sapiens 3 0.7900
Peptidyl-prolyl cis-trans isomerase FKBP5 Q13451 FKBP5_HUMAN Homo sapiens 3 0.7875
CREB-binding protein Q92793 CBP_HUMAN Homo sapiens 3 0.7824
Ephrin type-B receptor 2 P54763 EPHB2_MOUSE Mus musculus 3 0.7821
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 3 0.7816
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 4 0.7804
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 4 0.7802
Flavoredoxin Q72HI0 Q72HI0_THET2 Thermus thermophilus 3 0.7752
Gentisate 1,2-dioxygenase Q67FT0 Q67FT0_PSESE Pseudaminobacter salicylatoxidans 3 0.7734
Serine/threonine-protein kinase Chk2 O96017 CHK2_HUMAN Homo sapiens 4 0.7712
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 4 0.7618
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 4 0.7598
Thymidylate synthase P04818 TYSY_HUMAN Homo sapiens 3 0.7551
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7531
Chitinase A Q9AMP1 Q9AMP1_VIBHA Vibrio harveyi 2 0.7501
Pteridine reductase O76290 O76290_TRYBB Trypanosoma brucei brucei 2 0.7498
Pteridine reductase, putative Q581W1 Q581W1_TRYB2 Trypanosoma brucei brucei 4 0.7477
Lethal(3)malignant brain tumor-like protein 1 Q9Y468 LMBL1_HUMAN Homo sapiens 3 0.7458
4,4'-diapophytoene synthase A9JQL9 CRTM_STAAU Staphylococcus aureus 2 0.7449
Acetolactate synthase, chloroplastic P17597 ILVB_ARATH Arabidopsis thaliana 3 0.7404
Sulfide-quinone reductase B7JBP8 SQRD_ACIF2 Acidithiobacillus ferrooxidans) 3 0.7404
Bromodomain-containing protein 4 O60885 BRD4_HUMAN Homo sapiens 3 0.7380
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 4 0.7369
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7368
Serine/threonine-protein kinase Nek2 P51955 NEK2_HUMAN Homo sapiens 4 0.7346
Nitric oxide synthase oxygenase O34453 NOSO_BACSU Bacillus subtilis 3 0.7345
ATP-dependent molecular chaperone HSP82 P02829 HSP82_YEAST Saccharomyces cerevisiae 3 0.7337
Serine/threonine-protein kinase Nek2 P51955 NEK2_HUMAN Homo sapiens 4 0.7334
Serine/threonine-protein kinase PLK1 P53350 PLK1_HUMAN Homo sapiens 3 0.7315
Beta-secretase 1 P56817 BACE1_HUMAN Homo sapiens 2 0.7303
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A O76083 PDE9A_HUMAN Homo sapiens 3 0.7302
3-phosphoinositide-dependent protein kinase 1 O15530 PDPK1_HUMAN Homo sapiens 3 0.7295
3',5'-cyclic-AMP phosphodiesterase 4D Q08499 PDE4D_HUMAN Homo sapiens 2 0.7287
Secoisolariciresinol dehydrogenase Q94KL8 SILD_PODPE Podophyllum peltatum 4 0.7282
Odorant-binding protein P81245 OBP_PIG Sus scrofa 3 0.7272
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform O02697 PK3CG_PIG Sus scrofa 3 0.7271
Bromodomain adjacent to zinc finger domain protein 2B Q9UIF8 BAZ2B_HUMAN Homo sapiens 3 0.7267
Basic phospholipase A2 VRV-PL-VIIIa P59071 PA2B8_DABRR Daboia russelii 2 0.7262
Neocarzinostatin P0A3R9 NCZS_STRCZ Streptomyces carzinostaticus 3 0.7239
Serine/threonine-protein kinase SKY1 Q03656 SKY1_YEAST Saccharomyces cerevisiae 3 0.7237
Aminoglycoside N(3)-acetyltransferase A0A3P1UCA6 Q81P86_BACAN Bacillus anthracis 3 0.7209
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7206
Glycogen synthase kinase-3 beta P49841 GSK3B_HUMAN Homo sapiens 3 0.7204
Acetylcholinesterase P04058 ACES_TETCF Tetronarce californica 3 0.7203
Heat shock protein HSP 90-alpha P07900 HS90A_HUMAN Homo sapiens 3 0.7201
Hydroxymethylglutaryl-CoA synthase Q9FD71 HMGCS_ENTFL Enterococcus faecalis 2 0.7199
Protein farnesyltransferase/geranylgeranyltransferase type-1 subunit alpha Q04631 FNTA_RAT Rattus norvegicus 3 0.7183
Mitogen-activated protein kinase 1 P28482 MK01_HUMAN Homo sapiens 3 0.7172
Tyrosine-protein kinase Lck P06239 LCK_HUMAN Homo sapiens 3 0.7163
Major strawberry allergen Fra a 1-3 D0E0C7 FRA13_FRAAN Fragaria ananassa 4 0.7157
Antitumor antibiotic C-1027 apoprotein Q06110 CAGA_STRGL Streptomyces globisporus 3 0.7151
Carbonic anhydrase 2 P00918 CAH2_HUMAN Homo sapiens 3 0.7133
Serine/threonine-protein kinase Nek2 P51955 NEK2_HUMAN Homo sapiens 4 0.7121
Enoyl-[acyl-carrier-protein] reductase [NADH], chloroplastic P80030 FABI_BRANA Brassica napus 4 0.7114
Nucleoside diphosphate kinase Q5SLV5 NDK_THET8 Thermus thermophilus 3 0.7113
Nitric oxide synthase, inducible P29477 NOS2_MOUSE Mus musculus 3 0.7105
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7096
HTH-type transcriptional repressor PurR P0ACP7 PURR_ECOLI Escherichia coli 3 0.7095
Serine/threonine-protein kinase Nek2 P51955 NEK2_HUMAN Homo sapiens 3 0.7094
Biflaviolin synthase CYP158A2 Q9FCA6 C1582_STRCO Streptomyces coelicolor / M145) 3 0.7056
Dihydrofolate reductase P22906 DYR_CANAX Candida albicans 4 0.7041
YbaK/aminoacyl-tRNA synthetase-associated domain-containing protein Q5SHN1 Q5SHN1_THET8 Thermus thermophilus 4 0.7018
Seminal ribonuclease P00669 RNS_BOVIN Bos taurus 3 0.7015

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