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Mulberrofuran S

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID d488b240-8981-43e9-8332-dc45c8946fba
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name (1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzofuran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H24O9/c1-34-14-22-29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)42-32(20-6-4-17(35)11-23(20)38)30(22)31(33(34)40)21-7-5-19(37)13-27(21)43-34/h2-14,31,33,35-40H,1H3/t31-,33-,34+/m0/s1
InChI Key MINVTMPFZNRNNP-FZCBKRAZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H24O9
Molecular Weight 576.50 g/mol
Exact Mass 576.14203234 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 6.12
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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R8BU9J2RPE
125090-76-8
(1R,13S,21S)-3-(2,4-Bis(oxidanyl)phenyl)-13-methyl-7-(6-oxidanyl-1-benzofuran-2-yl)-4,14-dioxapentacyclo(11.7.1.02,11.05,10.015,20)henicosa-2,5,7,9,11,15,17,19-octaene-9,17,21-triol
6,12-Methano-6H,12H-(1)benzopyrano(4,3-d)(1)benzoxocin-4,9,15-triol, 13-(2,4-dihydroxyphenyl)-2-(6-hydroxy-2-benzofuranyl)-6-methyl-, (6R,12S,15S)-
RefChem:160006
UNII-R8BU9J2RPE
CHEBI:191770
(1S,13R,21S)-3-(2,4-dihydroxyphenyl)-7-(6-hydroxy-1-benzouran-2-yl)-13-methyl-4,14-dioxapentacyclo[11.7.1.02,11.05,10.015,20]henicosa-2,5,7,9,11,15(20),16,18-octaene-9,17,21-triol

2D Structure

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2D Structure of Mulberrofuran S

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9833 98.33%
Caco-2 - 0.8359 83.59%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6993 69.93%
OATP2B1 inhibitior - 0.5614 56.14%
OATP1B1 inhibitior + 0.8223 82.23%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9475 94.75%
P-glycoprotein inhibitior + 0.7872 78.72%
P-glycoprotein substrate + 0.7256 72.56%
CYP3A4 substrate + 0.7013 70.13%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7334 73.34%
CYP3A4 inhibition + 0.6778 67.78%
CYP2C9 inhibition + 0.9122 91.22%
CYP2C19 inhibition + 0.7196 71.96%
CYP2D6 inhibition - 0.8070 80.70%
CYP1A2 inhibition + 0.6738 67.38%
CYP2C8 inhibition + 0.9151 91.51%
CYP inhibitory promiscuity + 0.9581 95.81%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Danger 0.4892 48.92%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.7841 78.41%
Skin irritation - 0.6635 66.35%
Skin corrosion - 0.8916 89.16%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8774 87.74%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5417 54.17%
skin sensitisation - 0.7413 74.13%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.4927 49.27%
Acute Oral Toxicity (c) III 0.4431 44.31%
Estrogen receptor binding + 0.8391 83.91%
Androgen receptor binding + 0.8620 86.20%
Thyroid receptor binding + 0.6509 65.09%
Glucocorticoid receptor binding + 0.8458 84.58%
Aromatase binding + 0.5783 57.83%
PPAR gamma + 0.8062 80.62%
Honey bee toxicity - 0.7573 75.73%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity + 0.9681 96.81%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 95.19% 99.15%
CHEMBL242 Q92731 Estrogen receptor beta 94.98% 98.35%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.56% 89.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 91.78% 91.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.65% 99.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.70% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.59% 94.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 90.55% 92.50%
CHEMBL2337 P48067 Glycine transporter 1 89.20% 95.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.95% 95.78%
CHEMBL284 P27487 Dipeptidyl peptidase IV 87.30% 95.69%
CHEMBL1914 P06276 Butyrylcholinesterase 86.80% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.38% 90.71%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.04% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.04% 86.33%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 86.01% 91.83%
CHEMBL1811 P34995 Prostanoid EP1 receptor 85.95% 95.71%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.27% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.90% 97.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 84.80% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 84.39% 94.73%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 83.98% 96.09%
CHEMBL3194 P02766 Transthyretin 83.59% 90.71%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 82.84% 90.48%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.38% 93.10%
CHEMBL4208 P20618 Proteasome component C5 80.31% 90.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.22% 90.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Morus alba

Cross-Links

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PubChem 101421537
NPASS NPC107714
LOTUS LTS0048820
wikiData Q105165117