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1,3-dihydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydro-1H-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 eee9322f-8862-4f91-b2de-1a5b1fdf7b89
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 1,3-dihydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydro-1H-anthracene-9,10-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H36O16/c1-28(39)5-11-16(12(30)6-28)21(34)17-10(18(11)31)3-9(40-2)4-13(17)42-27-25(38)23(36)20(33)15(44-27)8-41-26-24(37)22(35)19(32)14(7-29)43-26/h3-4,12,14-15,19-20,22-27,29-30,32-33,35-39H,5-8H2,1-2H3
InChI Key ZHQBWGJFLQHALO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O16
Molecular Weight 628.60 g/mol
Exact Mass 628.20033506 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP -3.80
Atomic LogP (AlogP) -3.72
H-Bond Acceptor 16
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3-dihydroxy-6-methoxy-3-methyl-8-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,4-dihydro-1H-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 + 0.7686 76.86%
Caco-2 - 0.8917 89.17%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5974 59.74%
OATP2B1 inhibitior - 0.8640 86.40%
OATP1B1 inhibitior + 0.8916 89.16%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.5612 56.12%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.7066 70.66%
CYP3A4 substrate + 0.6641 66.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8514 85.14%
CYP3A4 inhibition - 0.8804 88.04%
CYP2C9 inhibition - 0.8411 84.11%
CYP2C19 inhibition - 0.8038 80.38%
CYP2D6 inhibition - 0.8719 87.19%
CYP1A2 inhibition - 0.7889 78.89%
CYP2C8 inhibition - 0.6334 63.34%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9226 92.26%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4078 40.78%
Micronuclear - 0.5626 56.26%
Hepatotoxicity - 0.6546 65.46%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.7444 74.44%
Acute Oral Toxicity (c) III 0.4408 44.08%
Estrogen receptor binding + 0.8644 86.44%
Androgen receptor binding + 0.5653 56.53%
Thyroid receptor binding - 0.5725 57.25%
Glucocorticoid receptor binding + 0.6468 64.68%
Aromatase binding + 0.6516 65.16%
PPAR gamma + 0.7176 71.76%
Honey bee toxicity - 0.7771 77.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6349 63.49%
Fish aquatic toxicity + 0.9284 92.84%

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 99.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.89% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 94.51% 95.93%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.67% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.57% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.78% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.74% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.39% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.33% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.66% 97.14%
CHEMBL4208 P20618 Proteasome component C5 89.61% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.46% 86.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.24% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.23% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.86% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.10% 95.89%
CHEMBL3401 O75469 Pregnane X receptor 85.59% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.29% 96.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.55% 95.83%
CHEMBL4581 P52732 Kinesin-like protein 1 84.06% 93.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.48% 95.89%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 83.19% 86.92%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.83% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.49% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.38% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.15% 96.90%

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 163021022
LOTUS LTS0038318
wikiData Q104202410