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methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-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 2cc3f1ef-6d12-45d7-90c5-12f51092a4e5
Taxonomy Benzenoids > Benzene and substituted derivatives > Biphenols
IUPAC Name methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H30O14/c1-13-9-15(33)25-17(35)11-31(29(39)41-3,19-5-7-21(37)43-19)45-27(25)23(13)24-14(2)10-16(34)26-18(36)12-32(30(40)42-4,46-28(24)26)20-6-8-22(38)44-20/h9-10,19-20,33-34H,5-8,11-12H2,1-4H3
InChI Key JENKJIXLVFFCGZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H30O14
Molecular Weight 638.60 g/mol
Exact Mass 638.16355563 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 14
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 5-hydroxy-8-[5-hydroxy-2-methoxycarbonyl-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromen-8-yl]-7-methyl-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-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 + 0.8811 88.11%
Caco-2 - 0.8067 80.67%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Mitochondria 0.8968 89.68%
OATP2B1 inhibitior - 0.8569 85.69%
OATP1B1 inhibitior + 0.8817 88.17%
OATP1B3 inhibitior + 0.8969 89.69%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8948 89.48%
P-glycoprotein inhibitior + 0.8087 80.87%
P-glycoprotein substrate - 0.7676 76.76%
CYP3A4 substrate + 0.6034 60.34%
CYP2C9 substrate + 0.8166 81.66%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.7591 75.91%
CYP2C9 inhibition - 0.7812 78.12%
CYP2C19 inhibition - 0.8126 81.26%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.7176 71.76%
CYP2C8 inhibition - 0.5820 58.20%
CYP inhibitory promiscuity - 0.7937 79.37%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Danger 0.4127 41.27%
Eye corrosion - 0.9912 99.12%
Eye irritation - 0.8926 89.26%
Skin irritation - 0.7964 79.64%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6471 64.71%
Micronuclear - 0.5700 57.00%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.9178 91.78%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.5804 58.04%
Acute Oral Toxicity (c) I 0.4633 46.33%
Estrogen receptor binding + 0.8247 82.47%
Androgen receptor binding + 0.7445 74.45%
Thyroid receptor binding + 0.5766 57.66%
Glucocorticoid receptor binding + 0.8253 82.53%
Aromatase binding + 0.7201 72.01%
PPAR gamma + 0.6467 64.67%
Honey bee toxicity - 0.8971 89.71%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9727 97.27%

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 99.35% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.60% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.99% 95.56%
CHEMBL4208 P20618 Proteasome component C5 90.55% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.96% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.42% 96.21%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.60% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.16% 96.38%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.89% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.54% 93.04%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.48% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.17% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 85.87% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.76% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.64% 91.07%
CHEMBL2581 P07339 Cathepsin D 84.26% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.39% 94.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.02% 92.94%
CHEMBL5255 O00206 Toll-like receptor 4 81.14% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.01% 92.62%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 80.95% 80.00%
CHEMBL5028 O14672 ADAM10 80.58% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.01% 97.09%

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 76155816
LOTUS LTS0243538
wikiData Q104169443