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4,6-dihydroxy-2-methoxy-7-methyl-1-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione

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 a120b0e2-2712-4617-83d3-b73bf8119716
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 4,6-dihydroxy-2-methoxy-7-methyl-1-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H26O12/c1-10-5-11-12(6-14(10)33)27(37)21-15(34)8-17(43-3)23(25(21)28(11)38)24-18(44-4)9-16(35)22-26(24)30(40)20-13(29(22)39)7-19(36)32(2,42)31(20)41/h5-6,8-9,19,31,33-36,41-42H,7H2,1-4H3/t19-,31-,32-/m1/s1
InChI Key NVODSWBWJSGBSI-GTJJYCFWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H26O12
Molecular Weight 602.50 g/mol
Exact Mass 602.14242626 g/mol
Topological Polar Surface Area (TPSA) 208.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.12
H-Bond Acceptor 12
H-Bond Donor 6
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4,6-dihydroxy-2-methoxy-7-methyl-1-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]anthracene-9,10-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.8318 83.18%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6325 63.25%
OATP2B1 inhibitior - 0.5733 57.33%
OATP1B1 inhibitior + 0.9255 92.55%
OATP1B3 inhibitior + 0.9309 93.09%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.6878 68.78%
P-glycoprotein substrate - 0.6111 61.11%
CYP3A4 substrate + 0.6424 64.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8181 81.81%
CYP3A4 inhibition - 0.7533 75.33%
CYP2C9 inhibition - 0.6662 66.62%
CYP2C19 inhibition - 0.6100 61.00%
CYP2D6 inhibition - 0.8032 80.32%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.6280 62.80%
CYP inhibitory promiscuity - 0.7945 79.45%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9354 93.54%
Carcinogenicity (trinary) Non-required 0.6008 60.08%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8651 86.51%
Skin irritation - 0.7093 70.93%
Skin corrosion - 0.9194 91.94%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7251 72.51%
Micronuclear + 0.5659 56.59%
Hepatotoxicity + 0.5709 57.09%
skin sensitisation - 0.8039 80.39%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.5840 58.40%
Acute Oral Toxicity (c) III 0.4228 42.28%
Estrogen receptor binding + 0.8394 83.94%
Androgen receptor binding + 0.6390 63.90%
Thyroid receptor binding + 0.5314 53.14%
Glucocorticoid receptor binding + 0.7543 75.43%
Aromatase binding + 0.5762 57.62%
PPAR gamma + 0.7148 71.48%
Honey bee toxicity - 0.7658 76.58%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9925 99.25%

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 97.83% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.54% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.27% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 93.81% 83.82%
CHEMBL1937 Q92769 Histone deacetylase 2 93.64% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.25% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.47% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.86% 96.38%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.84% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.69% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.48% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.73% 96.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.61% 92.94%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.60% 96.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.97% 99.23%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL2535 P11166 Glucose transporter 84.99% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.59% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.96% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 82.21% 90.24%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.53% 99.15%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.41% 96.90%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.14% 97.14%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.44% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.42% 93.40%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 80.42% 91.79%

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 162926615
LOTUS LTS0131466
wikiData Q105186340