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methyl 6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7H-tetracene-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 becfc3ee-0700-4e70-b1ef-05386953882a
Taxonomy Benzenoids > Naphthacenes > Tetracenequinones
IUPAC Name methyl 6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7H-tetracene-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H28O16/c1-8-15-9(5-11(16(8)25(38)42-3)43-26-21(34)20(33)18(31)13(7-29)44-26)4-10-17(19(15)32)24(37)27(39)14(30)6-12(41-2)23(36)28(27,40)22(10)35/h4-6,13,18,20-21,23,26,29,31-34,36,39-40H,7H2,1-3H3
InChI Key KFCYCGQFYQCWHV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H28O16
Molecular Weight 620.50 g/mol
Exact Mass 620.13773480 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -2.87
H-Bond Acceptor 16
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 6a,7,10a,12-tetrahydroxy-8-methoxy-1-methyl-6,10,11-trioxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7H-tetracene-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 + 0.6586 65.86%
Caco-2 - 0.8731 87.31%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5190 51.90%
OATP2B1 inhibitior + 0.5683 56.83%
OATP1B1 inhibitior + 0.7492 74.92%
OATP1B3 inhibitior + 0.9528 95.28%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.6820 68.20%
P-glycoprotein inhibitior + 0.6216 62.16%
P-glycoprotein substrate + 0.6097 60.97%
CYP3A4 substrate + 0.6912 69.12%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8832 88.32%
CYP3A4 inhibition - 0.8558 85.58%
CYP2C9 inhibition - 0.8664 86.64%
CYP2C19 inhibition - 0.8172 81.72%
CYP2D6 inhibition - 0.9056 90.56%
CYP1A2 inhibition - 0.6061 60.61%
CYP2C8 inhibition + 0.7218 72.18%
CYP inhibitory promiscuity - 0.7612 76.12%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6879 68.79%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9154 91.54%
Skin irritation - 0.8085 80.85%
Skin corrosion - 0.9472 94.72%
Ames mutagenesis - 0.5837 58.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4089 40.89%
Micronuclear + 0.5733 57.33%
Hepatotoxicity - 0.5073 50.73%
skin sensitisation - 0.8648 86.48%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5874 58.74%
Acute Oral Toxicity (c) III 0.5351 53.51%
Estrogen receptor binding + 0.7320 73.20%
Androgen receptor binding + 0.6840 68.40%
Thyroid receptor binding - 0.4923 49.23%
Glucocorticoid receptor binding + 0.6626 66.26%
Aromatase binding + 0.5698 56.98%
PPAR gamma + 0.6302 63.02%
Honey bee toxicity - 0.7893 78.93%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7600 76.00%
Fish aquatic toxicity + 0.9331 93.31%

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 99.18% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.26% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.80% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.34% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 92.65% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 91.04% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 90.76% 94.42%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 90.04% 86.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.00% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.66% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.31% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.81% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.20% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.49% 91.07%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.69% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.32% 99.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.71% 96.90%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 81.19% 97.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.93% 95.56%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 80.41% 92.38%
CHEMBL4208 P20618 Proteasome component C5 80.33% 90.00%
CHEMBL1993 P26358 DNA (cytosine-5)-methyltransferase 1 80.14% 95.44%

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 73798349
LOTUS LTS0028046
wikiData Q105140315