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Mulberrofuran Q

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 c72af365-c4c0-4590-92c8-16a39a263da3
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H24O10/c1-32-14-22(20-6-4-19(37)13-27(20)42-32)33-30(31(32)40)29-24(39)8-16(25-9-15-2-3-18(36)12-26(15)41-25)10-28(29)43-34(33,44-33)21-7-5-17(35)11-23(21)38/h2-13,22,30,35-39H,14H2,1H3
InChI Key MSVXRBNAPJJEDX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C34H24O10
Molecular Weight 592.50 g/mol
Exact Mass 592.13694696 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 5.63
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 2

Synonyms

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101383-35-1
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo[12.7.1.02,4.02,12.06,11.016,21]docosa-6,8,10,16(21),17,19-hexaen-13-one
4-(2,4-dihydroxyphenyl)-10,18-dihydroxy-8-(6-hydroxy-1-benzofuran-2-yl)-14-methyl-3,5,15-trioxahexacyclo(12.7.1.02,4.02,12.06,11.016,21)docosa-6,8,10,16(21),17,19-hexaen-13-one
RefChem:160005
MulberrofuranQ
orb1684396
SCHEMBL16558857
CHEBI:186920
DTXSID301316869
BEA38335
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Mulberrofuran Q

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9501 95.01%
Caco-2 - 0.8636 86.36%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6912 69.12%
OATP2B1 inhibitior - 0.7090 70.90%
OATP1B1 inhibitior + 0.8234 82.34%
OATP1B3 inhibitior + 0.8957 89.57%
MATE1 inhibitior - 0.8035 80.35%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9440 94.40%
P-glycoprotein inhibitior + 0.7985 79.85%
P-glycoprotein substrate + 0.7179 71.79%
CYP3A4 substrate + 0.7165 71.65%
CYP2C9 substrate - 0.7932 79.32%
CYP2D6 substrate - 0.7594 75.94%
CYP3A4 inhibition + 0.7024 70.24%
CYP2C9 inhibition - 0.6569 65.69%
CYP2C19 inhibition - 0.6693 66.93%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.8739 87.39%
CYP2C8 inhibition + 0.7992 79.92%
CYP inhibitory promiscuity - 0.7499 74.99%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.4341 43.41%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8855 88.55%
Skin irritation - 0.6865 68.65%
Skin corrosion - 0.9090 90.90%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7463 74.63%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.7130 71.30%
skin sensitisation - 0.8032 80.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6340 63.40%
Acute Oral Toxicity (c) III 0.4475 44.75%
Estrogen receptor binding + 0.8615 86.15%
Androgen receptor binding + 0.8203 82.03%
Thyroid receptor binding + 0.6479 64.79%
Glucocorticoid receptor binding + 0.8397 83.97%
Aromatase binding + 0.6417 64.17%
PPAR gamma + 0.7766 77.66%
Honey bee toxicity - 0.7956 79.56%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9520 95.20%

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 99.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.72% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.10% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.79% 99.23%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.64% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 93.45% 99.15%
CHEMBL284 P27487 Dipeptidyl peptidase IV 93.20% 95.69%
CHEMBL1914 P06276 Butyrylcholinesterase 92.74% 95.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.34% 85.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.94% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.71% 85.30%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.45% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.28% 90.71%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.90% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.62% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 89.59% 94.75%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 87.78% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.05% 90.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 86.46% 96.38%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.35% 96.09%
CHEMBL240 Q12809 HERG 84.97% 89.76%
CHEMBL3038469 P24941 CDK2/Cyclin A 84.13% 91.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.62% 100.00%
CHEMBL301 P24941 Cyclin-dependent kinase 2 82.84% 91.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.53% 94.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.62% 93.40%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.32% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.23% 92.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.01% 97.33%

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
Morus mongolica

Cross-Links

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PubChem 5319933
NPASS NPC6266
LOTUS LTS0233355
wikiData Q105171476