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[4-Hydroxy-5-methoxy-2-methyl-6-[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxymethyl]oxan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

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 1ce16215-a6be-41fa-b800-ceea729d8fb3
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name [4-hydroxy-5-methoxy-2-methyl-6-[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxymethyl]oxan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H36O16/c1-13-15(35(45)52-34(13)44)9-10-21(38)51-29-14(2)50-20(30(47-4)28(29)42)12-49-31-24-18(32(43)36(3,46)33(31)48-5)11-17-23(27(24)41)26(40)22-16(25(17)39)7-6-8-19(22)37/h6-8,11,14,20,28-31,33,37,41-42,46H,9-10,12H2,1-5H3
InChI Key QQINRESABYUJSC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H36O16
Molecular Weight 724.70 g/mol
Exact Mass 724.20033506 g/mol
Topological Polar Surface Area (TPSA) 239.00 Ų
XlogP 1.00
Atomic LogP (AlogP) 1.15
H-Bond Acceptor 16
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Hydroxy-5-methoxy-2-methyl-6-[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxymethyl]oxan-3-yl] 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9276 92.76%
Caco-2 - 0.8583 85.83%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.8167 81.67%
OATP2B1 inhibitior - 0.5718 57.18%
OATP1B1 inhibitior + 0.7770 77.70%
OATP1B3 inhibitior + 0.8886 88.86%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.7955 79.55%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.7217 72.17%
CYP3A4 substrate + 0.7202 72.02%
CYP2C9 substrate - 0.8028 80.28%
CYP2D6 substrate - 0.8707 87.07%
CYP3A4 inhibition - 0.8456 84.56%
CYP2C9 inhibition - 0.6702 67.02%
CYP2C19 inhibition - 0.7262 72.62%
CYP2D6 inhibition - 0.8786 87.86%
CYP1A2 inhibition - 0.5825 58.25%
CYP2C8 inhibition + 0.7271 72.71%
CYP inhibitory promiscuity + 0.5061 50.61%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.4732 47.32%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9104 91.04%
Skin irritation - 0.7277 72.77%
Skin corrosion - 0.9324 93.24%
Ames mutagenesis + 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5285 52.85%
Micronuclear - 0.5941 59.41%
Hepatotoxicity - 0.5271 52.71%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7262 72.62%
Acute Oral Toxicity (c) I 0.5499 54.99%
Estrogen receptor binding + 0.8450 84.50%
Androgen receptor binding + 0.6901 69.01%
Thyroid receptor binding + 0.5573 55.73%
Glucocorticoid receptor binding + 0.8045 80.45%
Aromatase binding + 0.7832 78.32%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.7261 72.61%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.9732 97.32%

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 99.06% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.97% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.57% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.67% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.54% 99.23%
CHEMBL1951 P21397 Monoamine oxidase A 96.13% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.82% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 95.11% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.22% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.20% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.97% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.56% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.62% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 87.69% 91.19%
CHEMBL4208 P20618 Proteasome component C5 86.96% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.42% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.27% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 85.78% 95.93%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.24% 86.92%
CHEMBL4530 P00488 Coagulation factor XIII 83.46% 96.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.02% 96.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.84% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.30% 82.38%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.81% 96.95%
CHEMBL2535 P11166 Glucose transporter 80.28% 98.75%

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 162995853
LOTUS LTS0069603
wikiData Q104196090