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1,3,5-trihydroxy-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 5fcee54b-7e8b-468c-975d-b54bac5a8d8f
Taxonomy Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
IUPAC Name 1,3,5-trihydroxy-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) CC1(CC(C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
SMILES (Isomeric) CC1(CC(C2=C(C1)C(=O)C3=C(C2=O)C(=CC(=C3O)OC)OC4C(C(C(C(O4)COC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
InChI InChI=1S/C28H36O17/c1-28(40)4-8-14(9(30)5-28)21(35)15-10(3-11(41-2)18(32)16(15)17(8)31)43-27-25(39)23(37)20(34)13(45-27)7-42-26-24(38)22(36)19(33)12(6-29)44-26/h3,9,12-13,19-20,22-27,29-30,32-34,36-40H,4-7H2,1-2H3
InChI Key SGVHHDWTFDDBNC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H36O17
Molecular Weight 644.60 g/mol
Exact Mass 644.19524968 g/mol
Topological Polar Surface Area (TPSA) 283.00 Ų
XlogP -3.60
Atomic LogP (AlogP) -4.01
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1,3,5-trihydroxy-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 - 0.8904 89.04%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5974 59.74%
OATP2B1 inhibitior - 0.8652 86.52%
OATP1B1 inhibitior + 0.8606 86.06%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.5111 51.11%
P-glycoprotein inhibitior - 0.4893 48.93%
P-glycoprotein substrate - 0.6370 63.70%
CYP3A4 substrate + 0.6659 66.59%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8557 85.57%
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 - 0.5674 56.74%
CYP inhibitory promiscuity - 0.9184 91.84%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9194 91.94%
Skin irritation - 0.7684 76.84%
Skin corrosion - 0.9421 94.21%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4145 41.45%
Micronuclear - 0.5626 56.26%
Hepatotoxicity - 0.6921 69.21%
skin sensitisation - 0.8283 82.83%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity + 0.6014 60.14%
Acute Oral Toxicity (c) III 0.4408 44.08%
Estrogen receptor binding + 0.8627 86.27%
Androgen receptor binding + 0.5204 52.04%
Thyroid receptor binding - 0.5870 58.70%
Glucocorticoid receptor binding + 0.6472 64.72%
Aromatase binding + 0.6671 66.71%
PPAR gamma + 0.6911 69.11%
Honey bee toxicity - 0.7647 76.47%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6649 66.49%
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 99.76% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.08% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.56% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.68% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.89% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.59% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.08% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.87% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.75% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 88.35% 94.75%
CHEMBL3401 O75469 Pregnane X receptor 88.23% 94.73%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.59% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.44% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.81% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.79% 96.21%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.56% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.85% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.68% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.00% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.43% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.12% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.02% 96.90%
CHEMBL5255 O00206 Toll-like receptor 4 82.60% 92.50%
CHEMBL1871 P10275 Androgen Receptor 82.04% 96.43%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.82% 86.92%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.80% 96.00%

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 162927635
LOTUS LTS0119213
wikiData Q104197288