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6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

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 5a7138b5-0fa9-4592-9d5e-05c2ac65fa05
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues > Zearalenones
IUPAC Name 6,7,16-trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H22O8/c1-9-4-3-5-12(20)17(23)14(22)8-15-18(27-15)11-6-10(25-2)7-13(21)16(11)19(24)26-9/h3,5-7,9,14-15,17-18,21-23H,4,8H2,1-2H3
InChI Key SSNQAUBBJYCSMY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H22O8
Molecular Weight 378.40 g/mol
Exact Mass 378.13146766 g/mol
Topological Polar Surface Area (TPSA) 126.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6,7,16-Trihydroxy-18-methoxy-12-methyl-3,13-dioxatricyclo[13.4.0.02,4]nonadeca-1(15),9,16,18-tetraene-8,14-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9533 95.33%
Caco-2 - 0.6664 66.64%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.5085 50.85%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8791 87.91%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5514 55.14%
P-glycoprotein inhibitior - 0.6180 61.80%
P-glycoprotein substrate - 0.9058 90.58%
CYP3A4 substrate + 0.6493 64.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8579 85.79%
CYP3A4 inhibition - 0.7207 72.07%
CYP2C9 inhibition - 0.9227 92.27%
CYP2C19 inhibition - 0.8828 88.28%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.8429 84.29%
CYP2C8 inhibition - 0.7171 71.71%
CYP inhibitory promiscuity - 0.9812 98.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9443 94.43%
Carcinogenicity (trinary) Non-required 0.5053 50.53%
Eye corrosion - 0.9761 97.61%
Eye irritation - 0.9419 94.19%
Skin irritation - 0.7027 70.27%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6644 66.44%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.7236 72.36%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.6403 64.03%
Acute Oral Toxicity (c) III 0.4539 45.39%
Estrogen receptor binding + 0.7215 72.15%
Androgen receptor binding + 0.7222 72.22%
Thyroid receptor binding - 0.6712 67.12%
Glucocorticoid receptor binding + 0.7555 75.55%
Aromatase binding - 0.5618 56.18%
PPAR gamma + 0.5629 56.29%
Honey bee toxicity - 0.8321 83.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9321 93.21%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5776 O43318 Mitogen-activated protein kinase kinase kinase 7 990 nM
33 nM
 IC50
IC50
 via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.34% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.17% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 94.80% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.72% 95.56%
CHEMBL4208 P20618 Proteasome component C5 93.76% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.65% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.29% 96.09%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.01% 99.15%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.76% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.96% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.72% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.64% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.57% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.70% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 87.63% 94.73%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 85.97% 82.67%
CHEMBL2581 P07339 Cathepsin D 85.48% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.34% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.32% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.13% 99.17%
CHEMBL4530 P00488 Coagulation factor XIII 83.87% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.84% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.81% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.28% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.25% 97.14%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.55% 80.00%
CHEMBL226 P30542 Adenosine A1 receptor 81.32% 95.93%
CHEMBL2535 P11166 Glucose transporter 81.30% 98.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.11% 97.36%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.04% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 73075931
LOTUS LTS0100199
wikiData Q104197605