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[5-Hydroxy-2-[8-hydroxy-2,7-dimethoxy-9-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-3-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate

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 f557822f-4db5-4415-ba26-0ab890396640
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name [5-hydroxy-2-[8-hydroxy-2,7-dimethoxy-9-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-3-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OC3=C(C=C4C(=C3)OC5=CC(=C(C(=C5C4=O)O)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)C)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C)OC3=C(C=C4C(=C3)OC5=CC(=C(C(=C5C4=O)O)OC)OC6C(C(C(C(O6)CO)O)O)O)OC)C)O)O)O)O
InChI InChI=1S/C35H44O21/c1-10-21(38)26(43)28(45)33(49-10)56-31-22(39)11(2)50-35(32(31)51-12(3)37)53-16-7-14-13(6-15(16)47-4)23(40)20-17(52-14)8-18(30(48-5)25(20)42)54-34-29(46)27(44)24(41)19(9-36)55-34/h6-8,10-11,19,21-22,24,26-29,31-36,38-39,41-46H,9H2,1-5H3
InChI Key IGENOGVNEKTWHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H44O21
Molecular Weight 800.70 g/mol
Exact Mass 800.23750841 g/mol
Topological Polar Surface Area (TPSA) 309.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -2.52
H-Bond Acceptor 21
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-Hydroxy-2-[8-hydroxy-2,7-dimethoxy-9-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyxanthen-3-yl]oxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6797 67.97%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4694 46.94%
OATP2B1 inhibitior - 0.5727 57.27%
OATP1B1 inhibitior + 0.8163 81.63%
OATP1B3 inhibitior + 0.9545 95.45%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8723 87.23%
P-glycoprotein inhibitior + 0.6740 67.40%
P-glycoprotein substrate + 0.6561 65.61%
CYP3A4 substrate + 0.6651 66.51%
CYP2C9 substrate - 0.8246 82.46%
CYP2D6 substrate - 0.8713 87.13%
CYP3A4 inhibition - 0.9282 92.82%
CYP2C9 inhibition - 0.9391 93.91%
CYP2C19 inhibition - 0.9461 94.61%
CYP2D6 inhibition - 0.9475 94.75%
CYP1A2 inhibition - 0.9059 90.59%
CYP2C8 inhibition + 0.6168 61.68%
CYP inhibitory promiscuity - 0.9067 90.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7133 71.33%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.8528 85.28%
Skin corrosion - 0.9621 96.21%
Ames mutagenesis - 0.5392 53.92%
Human Ether-a-go-go-Related Gene inhibition + 0.7433 74.33%
Micronuclear + 0.5833 58.33%
Hepatotoxicity - 0.6976 69.76%
skin sensitisation - 0.9270 92.70%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity - 0.9629 96.29%
Acute Oral Toxicity (c) III 0.6407 64.07%
Estrogen receptor binding + 0.7979 79.79%
Androgen receptor binding + 0.5615 56.15%
Thyroid receptor binding + 0.5391 53.91%
Glucocorticoid receptor binding + 0.6570 65.70%
Aromatase binding + 0.5403 54.03%
PPAR gamma + 0.7111 71.11%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7809 78.09%

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 99.60% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.65% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.36% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.90% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.31% 99.17%
CHEMBL2581 P07339 Cathepsin D 92.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.43% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.82% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.40% 95.56%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.93% 92.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.26% 96.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.95% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.91% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.64% 94.42%
CHEMBL3401 O75469 Pregnane X receptor 81.50% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.26% 94.45%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.10% 97.36%

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.
Polygala sibirica

Cross-Links

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PubChem 162970856
LOTUS LTS0233502
wikiData Q105112570