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Mulberrofuran P

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 cd667110-6c6f-47cc-abab-0fea56638675
Taxonomy Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
IUPAC Name 1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol
SMILES (Canonical) CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C(=CC=C7)O)C8=C(C=C(C=C8)O)O
SMILES (Isomeric) CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C(=CC=C7)O)C8=C(C=C(C=C8)O)O
InChI InChI=1S/C34H22O9/c1-15-9-21-29-25(39)10-17(26-11-16-3-2-4-23(37)33(16)41-26)12-28(29)43-34(22-8-6-18(35)13-24(22)38)31(21)30(32(15)40)20-7-5-19(36)14-27(20)42-34/h2-14,35-40H,1H3
InChI Key FWGPZPDSNMFTHJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H22O9
Molecular Weight 574.50 g/mol
Exact Mass 574.12638228 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 6.96
H-Bond Acceptor 9
H-Bond Donor 6
Rotatable Bonds 2

Synonyms

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SCHEMBL16362155
CHEBI:176230
1-(2,4-dihydroxyphenyl)-17-(7-hydroxy-1-benzouran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol

2D Structure

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2D Structure of Mulberrofuran P

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8831 88.31%
Caco-2 - 0.8320 83.20%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7071 70.71%
OATP2B1 inhibitior + 0.5764 57.64%
OATP1B1 inhibitior + 0.8317 83.17%
OATP1B3 inhibitior + 0.8079 80.79%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9632 96.32%
P-glycoprotein inhibitior + 0.7858 78.58%
P-glycoprotein substrate + 0.6023 60.23%
CYP3A4 substrate + 0.6694 66.94%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate - 0.7508 75.08%
CYP3A4 inhibition + 0.5846 58.46%
CYP2C9 inhibition + 0.7416 74.16%
CYP2C19 inhibition + 0.5090 50.90%
CYP2D6 inhibition - 0.8687 86.87%
CYP1A2 inhibition - 0.5838 58.38%
CYP2C8 inhibition + 0.8965 89.65%
CYP inhibitory promiscuity + 0.7177 71.77%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4000 40.00%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.6035 60.35%
Skin irritation - 0.5979 59.79%
Skin corrosion - 0.8986 89.86%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7623 76.23%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5208 52.08%
skin sensitisation - 0.8473 84.73%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5964 59.64%
Acute Oral Toxicity (c) III 0.4886 48.86%
Estrogen receptor binding + 0.8904 89.04%
Androgen receptor binding + 0.8343 83.43%
Thyroid receptor binding + 0.6672 66.72%
Glucocorticoid receptor binding + 0.8822 88.22%
Aromatase binding + 0.6358 63.58%
PPAR gamma + 0.8167 81.67%
Honey bee toxicity - 0.8172 81.72%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9278 92.78%

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 99.57% 91.11%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.78% 99.15%
CHEMBL2581 P07339 Cathepsin D 96.17% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.57% 94.00%
CHEMBL242 Q92731 Estrogen receptor beta 94.35% 98.35%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.69% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.09% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.23% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL3231 Q13464 Rho-associated protein kinase 1 88.86% 95.55%
CHEMBL3401 O75469 Pregnane X receptor 88.76% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 87.97% 93.31%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.38% 85.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.16% 93.10%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 85.77% 96.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.53% 96.39%
CHEMBL4208 P20618 Proteasome component C5 84.37% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.36% 96.21%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.96% 90.24%
CHEMBL3085 P43003 Excitatory amino acid transporter 1 83.95% 94.67%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.07% 96.95%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.47% 93.65%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 82.45% 90.93%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.85% 96.67%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.49% 96.42%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.26% 93.56%
CHEMBL2337 P48067 Glycine transporter 1 81.09% 95.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 81.08% 93.99%
CHEMBL260 Q16539 MAP kinase p38 alpha 81.06% 97.78%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.05% 100.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 80.41% 95.78%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.10% 91.71%

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 72549225
LOTUS LTS0033875
wikiData Q105003222