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Mulberrofuran M

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 8f727749-24c1-4f8d-8c5e-285ffce6f787
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name [16-hydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate
SMILES (Canonical) CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O
SMILES (Isomeric) CC12CC(C3=C(O1)C=C(C=C3)O)C4=C(C2=O)C5=C(O4)C=C(C=C5OC(=O)C6=C(C=C(C=C6)O)O)C7=CC8=C(O7)C=C(C=C8)O
InChI InChI=1S/C34H22O10/c1-34-14-22(20-6-4-19(37)13-26(20)44-34)31-30(32(34)39)29-27(42-31)9-16(24-8-15-2-3-18(36)12-25(15)41-24)10-28(29)43-33(40)21-7-5-17(35)11-23(21)38/h2-13,22,35-38H,14H2,1H3
InChI Key UCGIUWUATGREEP-UHFFFAOYSA-N
Popularity 2,614 references in papers

Physical and Chemical Properties

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Molecular Formula C34H22O10
Molecular Weight 590.50 g/mol
Exact Mass 590.12129689 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 6.60
Atomic LogP (AlogP) 6.76
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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cpd w/o isomeric designation
3-(p-Chlorophenyl)-Alanine
DL-3-(4-Chlorophenyl)alanine
3-(4-Chlorophenyl)-DL-Alanine
CHEBI:192051
[16-hydroxy-6-(6-hydroxy-1-benzouran-2-yl)-12-methyl-11-oxo-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4(9),5,7,14(19),15,17-heptaen-8-yl] 2,4-dihydroxybenzoate

2D Structure

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2D Structure of Mulberrofuran M

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9234 92.34%
Caco-2 - 0.8764 87.64%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7681 76.81%
OATP2B1 inhibitior - 0.7141 71.41%
OATP1B1 inhibitior + 0.8700 87.00%
OATP1B3 inhibitior + 0.9075 90.75%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9403 94.03%
P-glycoprotein inhibitior + 0.8252 82.52%
P-glycoprotein substrate + 0.6625 66.25%
CYP3A4 substrate + 0.6999 69.99%
CYP2C9 substrate + 0.7958 79.58%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.5679 56.79%
CYP2C9 inhibition + 0.5063 50.63%
CYP2C19 inhibition - 0.7661 76.61%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.8995 89.95%
CYP2C8 inhibition + 0.8874 88.74%
CYP inhibitory promiscuity - 0.7121 71.21%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.3669 36.69%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8754 87.54%
Skin irritation - 0.7511 75.11%
Skin corrosion - 0.9123 91.23%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6844 68.44%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.6651 66.51%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.5782 57.82%
Acute Oral Toxicity (c) III 0.5666 56.66%
Estrogen receptor binding + 0.8746 87.46%
Androgen receptor binding + 0.8768 87.68%
Thyroid receptor binding + 0.6477 64.77%
Glucocorticoid receptor binding + 0.8686 86.86%
Aromatase binding + 0.5548 55.48%
PPAR gamma + 0.7757 77.57%
Honey bee toxicity - 0.7000 70.00%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5399 53.99%
Fish aquatic toxicity + 0.9660 96.60%

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 99.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.85% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.30% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.21% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.36% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.67% 97.09%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 91.04% 95.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.53% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.30% 86.33%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 88.07% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.83% 90.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.70% 85.14%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.29% 95.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.75% 95.50%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 86.22% 85.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.01% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.74% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.65% 99.15%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.54% 94.42%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.50% 95.56%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 84.00% 90.48%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.50% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.17% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.06% 95.89%
CHEMBL3194 P02766 Transthyretin 81.70% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.29% 99.17%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.50% 85.00%

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 21594897
LOTUS LTS0095032
wikiData Q105269869