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3,7,9-Trihydroxy-8-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-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 4cabe579-6c93-4eb6-8bda-544060295a96
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 3,7,9-trihydroxy-8-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H18O8/c1-21-5-3-4-11(28-21)15-12(29-21)7-9-13(18(15)25)17(24)14-8(16(9)23)6-10(22)20(27-2)19(14)26/h6-7,11,22,25-26H,3-5H2,1-2H3
InChI Key RILZPXMAXDFTJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H18O8
Molecular Weight 398.40 g/mol
Exact Mass 398.10016753 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.94
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,7,9-Trihydroxy-8-methoxy-17-methyl-16,21-dioxapentacyclo[15.3.1.02,15.04,13.06,11]henicosa-2(15),3,6,8,10,13-hexaene-5,12-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5465 54.65%
Caco-2 - 0.5347 53.47%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6854 68.54%
OATP2B1 inhibitior - 0.7174 71.74%
OATP1B1 inhibitior + 0.8576 85.76%
OATP1B3 inhibitior + 0.9271 92.71%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior - 0.5994 59.94%
P-glycoprotein inhibitior - 0.6901 69.01%
P-glycoprotein substrate - 0.8216 82.16%
CYP3A4 substrate + 0.6305 63.05%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8072 80.72%
CYP3A4 inhibition - 0.7681 76.81%
CYP2C9 inhibition - 0.9082 90.82%
CYP2C19 inhibition - 0.8810 88.10%
CYP2D6 inhibition - 0.8884 88.84%
CYP1A2 inhibition + 0.5469 54.69%
CYP2C8 inhibition + 0.5673 56.73%
CYP inhibitory promiscuity - 0.9130 91.30%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6954 69.54%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.6114 61.14%
Skin irritation - 0.7253 72.53%
Skin corrosion - 0.9035 90.35%
Ames mutagenesis + 0.5972 59.72%
Human Ether-a-go-go-Related Gene inhibition - 0.6852 68.52%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.6448 64.48%
skin sensitisation - 0.9041 90.41%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity + 0.5399 53.99%
Acute Oral Toxicity (c) III 0.4301 43.01%
Estrogen receptor binding + 0.8256 82.56%
Androgen receptor binding + 0.5956 59.56%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.8799 87.99%
Aromatase binding + 0.6858 68.58%
PPAR gamma + 0.7896 78.96%
Honey bee toxicity - 0.8810 88.10%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9652 96.52%

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 99.63% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.52% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.98% 94.45%
CHEMBL2581 P07339 Cathepsin D 93.69% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.24% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.86% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.95% 92.88%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.20% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL4208 P20618 Proteasome component C5 89.53% 90.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.32% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.04% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.95% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.63% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.34% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.28% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.48% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.00% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.67% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.33% 91.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.57% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.58% 99.15%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.52% 93.03%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.50% 95.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.38% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.17% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.01% 91.07%
CHEMBL3820 P35557 Hexokinase type IV 80.74% 91.96%
CHEMBL1937 Q92769 Histone deacetylase 2 80.37% 94.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.19% 94.42%

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 162932603
LOTUS LTS0193008
wikiData Q105236965