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[(1R)-1-[(1R,2R)-6-[5-[(1R)-1-acetyloxyethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl] acetate

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 0832f0c5-814e-498a-8ab2-58bc189425c7
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name [(1R)-1-[(1R,2R)-6-[5-[(1R)-1-acetyloxyethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H32O13/c1-13-11-22(41)27-29(24(13)14(2)50-16(4)39)34(45)20-9-7-18(32(43)25(20)36(27)47)19-8-10-21-26(33(19)44)37(48)28-23(42)12-38(6,49)31(30(28)35(21)46)15(3)51-17(5)40/h7-11,14-15,31,41,43-44,49H,12H2,1-6H3/t14-,15-,31+,38-/m1/s1
InChI Key ODBWGPXLLSUCJD-QTXYVSLSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H32O13
Molecular Weight 696.70 g/mol
Exact Mass 696.18429107 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.15
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R)-1-[(1R,2R)-6-[5-[(1R)-1-acetyloxyethyl]-1,8-dihydroxy-6-methyl-9,10-dioxoanthracen-2-yl]-2,5-dihydroxy-2-methyl-4,9,10-trioxo-1,3-dihydroanthracen-1-yl]ethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9961 99.61%
Caco-2 - 0.8396 83.96%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.8243 82.43%
OATP2B1 inhibitior + 0.5774 57.74%
OATP1B1 inhibitior + 0.8881 88.81%
OATP1B3 inhibitior + 0.8562 85.62%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8853 88.53%
P-glycoprotein inhibitior + 0.7585 75.85%
P-glycoprotein substrate + 0.5613 56.13%
CYP3A4 substrate + 0.6825 68.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8924 89.24%
CYP3A4 inhibition - 0.8577 85.77%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.6968 69.68%
CYP2D6 inhibition - 0.9164 91.64%
CYP1A2 inhibition - 0.6535 65.35%
CYP2C8 inhibition + 0.5125 51.25%
CYP inhibitory promiscuity - 0.7368 73.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9068 90.68%
Carcinogenicity (trinary) Non-required 0.4321 43.21%
Eye corrosion - 0.9947 99.47%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7301 73.01%
Skin corrosion - 0.9596 95.96%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7842 78.42%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5185 51.85%
skin sensitisation - 0.7379 73.79%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.6454 64.54%
Acute Oral Toxicity (c) III 0.4246 42.46%
Estrogen receptor binding + 0.8196 81.96%
Androgen receptor binding + 0.7692 76.92%
Thyroid receptor binding + 0.5906 59.06%
Glucocorticoid receptor binding + 0.8054 80.54%
Aromatase binding + 0.6890 68.90%
PPAR gamma + 0.7268 72.68%
Honey bee toxicity - 0.8027 80.27%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity - 0.6000 60.00%
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 98.88% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.58% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.86% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.28% 94.45%
CHEMBL284 P27487 Dipeptidyl peptidase IV 94.11% 95.69%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.33% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.36% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.25% 99.15%
CHEMBL1951 P21397 Monoamine oxidase A 91.11% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 90.15% 94.75%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.42% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.36% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.55% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.14% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.06% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.25% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.12% 91.24%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.52% 96.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.02% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.90% 94.00%
CHEMBL4208 P20618 Proteasome component C5 83.01% 90.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.98% 97.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.52% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.42% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.13% 97.25%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.75% 99.23%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.59% 93.04%

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 162998289
LOTUS LTS0140582
wikiData Q105189726