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1,8-Dihydroxy-9-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methylbenzo[a]anthracene-7,12-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 30556e90-91ca-4dde-8957-e8587995b58a
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name 1,8-dihydroxy-9-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H42O11/c1-16-13-20-5-6-22-32(31(20)25(39)14-16)35(42)23-8-7-21(34(41)33(23)36(22)43)28-15-26(40)37(19(4)44-28)48-30-12-10-27(18(3)46-30)47-29-11-9-24(38)17(2)45-29/h5-8,13-14,17-19,24,26-30,37-41H,9-12,15H2,1-4H3
InChI Key CLHUYSRBASDRTG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H42O11
Molecular Weight 662.70 g/mol
Exact Mass 662.27271215 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.73
H-Bond Acceptor 11
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 1,8-Dihydroxy-9-[4-hydroxy-5-[5-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]-3-methylbenzo[a]anthracene-7,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8986 89.86%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 0.7146 71.46%
OATP1B1 inhibitior + 0.8417 84.17%
OATP1B3 inhibitior - 0.2468 24.68%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8358 83.58%
BSEP inhibitior + 0.8313 83.13%
P-glycoprotein inhibitior + 0.6529 65.29%
P-glycoprotein substrate + 0.5935 59.35%
CYP3A4 substrate + 0.6845 68.45%
CYP2C9 substrate - 0.8296 82.96%
CYP2D6 substrate - 0.8354 83.54%
CYP3A4 inhibition - 0.9548 95.48%
CYP2C9 inhibition - 0.8937 89.37%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.5687 56.87%
CYP2C8 inhibition + 0.6152 61.52%
CYP inhibitory promiscuity - 0.9518 95.18%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6548 65.48%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.7690 76.90%
Skin corrosion - 0.9342 93.42%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6392 63.92%
Micronuclear - 0.6400 64.00%
Hepatotoxicity + 0.6175 61.75%
skin sensitisation - 0.9206 92.06%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6943 69.43%
Acute Oral Toxicity (c) I 0.3621 36.21%
Estrogen receptor binding + 0.8557 85.57%
Androgen receptor binding + 0.7441 74.41%
Thyroid receptor binding - 0.5203 52.03%
Glucocorticoid receptor binding + 0.6738 67.38%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.6664 66.64%
Honey bee toxicity - 0.8078 80.78%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9706 97.06%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.50% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.42% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.33% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.72% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.24% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.67% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.70% 96.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.39% 90.71%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.33% 99.15%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.06% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.71% 93.03%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 87.23% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.93% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.51% 96.67%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 86.37% 93.04%
CHEMBL3401 O75469 Pregnane X receptor 86.23% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.92% 85.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.72% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.56% 92.94%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.98% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.82% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.74% 86.33%
CHEMBL2056 P21728 Dopamine D1 receptor 83.33% 91.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.57% 97.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.71% 83.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%
CHEMBL4530 P00488 Coagulation factor XIII 80.09% 96.00%

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 162816303
LOTUS LTS0175270
wikiData Q103817841