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methyl 7-[(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)methyl]-5-hydroxy-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 5d666638-a88d-48b9-9661-19658cd8756d
Taxonomy Benzenoids > Anthracenes > Anthraquinones
IUPAC Name methyl 7-[(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)methyl]-5-hydroxy-4-oxo-2-(5-oxooxolan-2-yl)-3H-chromene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H24O11/c1-13-7-16-25(18(33)8-13)29(38)27-17(32)4-3-15(24(27)28(16)37)9-14-10-19(34)26-20(35)12-31(30(39)40-2,42-21(26)11-14)22-5-6-23(36)41-22/h3-4,7-8,10-11,22,32-34H,5-6,9,12H2,1-2H3
InChI Key SEQLNRKXRTZQBH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H24O11
Molecular Weight 572.50 g/mol
Exact Mass 572.13186158 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 7-[(4,5-dihydroxy-7-methyl-9,10-dioxoanthracen-1-yl)methyl]-5-hydroxy-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 + 0.8895 88.95%
Caco-2 - 0.8262 82.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.9189 91.89%
OATP2B1 inhibitior - 0.8605 86.05%
OATP1B1 inhibitior + 0.8665 86.65%
OATP1B3 inhibitior + 0.8524 85.24%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9440 94.40%
P-glycoprotein inhibitior + 0.8243 82.43%
P-glycoprotein substrate + 0.5243 52.43%
CYP3A4 substrate + 0.6940 69.40%
CYP2C9 substrate + 0.8166 81.66%
CYP2D6 substrate - 0.8468 84.68%
CYP3A4 inhibition - 0.7338 73.38%
CYP2C9 inhibition - 0.6185 61.85%
CYP2C19 inhibition - 0.6991 69.91%
CYP2D6 inhibition - 0.8716 87.16%
CYP1A2 inhibition - 0.8198 81.98%
CYP2C8 inhibition + 0.7027 70.27%
CYP inhibitory promiscuity - 0.6398 63.98%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4871 48.71%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9040 90.40%
Skin irritation - 0.8249 82.49%
Skin corrosion - 0.9425 94.25%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3749 37.49%
Micronuclear - 0.5441 54.41%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation - 0.9116 91.16%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5843 58.43%
Acute Oral Toxicity (c) I 0.3757 37.57%
Estrogen receptor binding + 0.8679 86.79%
Androgen receptor binding + 0.7868 78.68%
Thyroid receptor binding - 0.5124 51.24%
Glucocorticoid receptor binding + 0.8212 82.12%
Aromatase binding + 0.6026 60.26%
PPAR gamma + 0.6173 61.73%
Honey bee toxicity - 0.7303 73.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9566 95.66%

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%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 97.39% 96.38%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.67% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.95% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.07% 95.56%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 93.95% 96.09%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 92.72% 94.80%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.62% 89.00%
CHEMBL4208 P20618 Proteasome component C5 92.56% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 92.49% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.44% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.38% 99.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.04% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.75% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.71% 96.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.44% 96.21%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.43% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.43% 85.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.90% 92.62%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 85.56% 91.79%
CHEMBL261 P00915 Carbonic anhydrase I 84.87% 96.76%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.22% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.14% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 83.35% 95.93%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.19% 99.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.87% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.79% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 80.95% 94.73%
CHEMBL2535 P11166 Glucose transporter 80.40% 98.75%

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 162815052
LOTUS LTS0190278
wikiData Q104197225