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(14,16-Dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl) 4-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxo-3-phenylfuran-2-carboxylate

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 118b1fa3-6519-4b5f-99fc-685c579a6ffc
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (14,16-dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl) 4-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxo-3-phenylfuran-2-carboxylate
SMILES (Canonical) CC1CCCC(CC(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O1)OC(=O)C3(C(=C(C(=O)O3)O)C4=CC=CC=C4)CCC(=O)OC
SMILES (Isomeric) CC1CCCC(CC(=O)CC2=C(C(=CC(=C2)O)O)C(=O)O1)OC(=O)C3(C(=C(C(=O)O3)O)C4=CC=CC=C4)CCC(=O)OC
InChI InChI=1S/C31H32O12/c1-17-7-6-10-22(15-20(32)13-19-14-21(33)16-23(34)25(19)28(37)41-17)42-30(39)31(12-11-24(35)40-2)26(27(36)29(38)43-31)18-8-4-3-5-9-18/h3-5,8-9,14,16-17,22,33-34,36H,6-7,10-13,15H2,1-2H3
InChI Key FZQBVILAADTZJV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H32O12
Molecular Weight 596.60 g/mol
Exact Mass 596.18937645 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.80
Atomic LogP (AlogP) 3.46
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (14,16-Dihydroxy-4-methyl-2,10-dioxo-3-oxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl) 4-hydroxy-2-(3-methoxy-3-oxopropyl)-5-oxo-3-phenylfuran-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9655 96.55%
Caco-2 - 0.8163 81.63%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.7954 79.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8198 81.98%
OATP1B3 inhibitior + 0.8591 85.91%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9695 96.95%
P-glycoprotein inhibitior + 0.8804 88.04%
P-glycoprotein substrate + 0.5456 54.56%
CYP3A4 substrate + 0.6787 67.87%
CYP2C9 substrate + 0.7991 79.91%
CYP2D6 substrate - 0.8773 87.73%
CYP3A4 inhibition - 0.5909 59.09%
CYP2C9 inhibition - 0.7538 75.38%
CYP2C19 inhibition - 0.8210 82.10%
CYP2D6 inhibition - 0.8983 89.83%
CYP1A2 inhibition - 0.6533 65.33%
CYP2C8 inhibition + 0.8251 82.51%
CYP inhibitory promiscuity + 0.5502 55.02%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4487 44.87%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.9266 92.66%
Skin irritation - 0.7125 71.25%
Skin corrosion - 0.9309 93.09%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5110 51.10%
Micronuclear - 0.5800 58.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8692 86.92%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6524 65.24%
Acute Oral Toxicity (c) I 0.5383 53.83%
Estrogen receptor binding + 0.8170 81.70%
Androgen receptor binding + 0.7807 78.07%
Thyroid receptor binding - 0.5730 57.30%
Glucocorticoid receptor binding + 0.8085 80.85%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6653 66.53%
Honey bee toxicity - 0.8049 80.49%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.76% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.06% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.08% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.82% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 92.13% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.33% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.16% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.02% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.41% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.30% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.83% 91.07%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.87% 95.50%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.54% 96.00%
CHEMBL5028 O14672 ADAM10 86.38% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.31% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.16% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.17% 92.62%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.04% 96.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.03% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 82.43% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.62% 93.03%
CHEMBL5255 O00206 Toll-like receptor 4 81.57% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.59% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.05% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162815372
LOTUS LTS0246467
wikiData Q104166934