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3,3',4,5',8',10-hexahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-4',9,9'-trione

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 5dbead73-b4fa-4f72-9095-3679943d93ab
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name 3,3',4,5',8',10-hexahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-4',9,9'-trione
SMILES (Canonical) CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C(C3O)O)C(C5=C(O4)C(=O)C6=C(C5=O)C(=CC(=C6O)OC)O)O
SMILES (Isomeric) CC1=CC2=CC3=C(C(=C2C(=O)O1)O)OC4(C(C3O)O)C(C5=C(O4)C(=O)C6=C(C5=O)C(=CC(=C6O)OC)O)O
InChI InChI=1S/C25H18O13/c1-6-3-7-4-8-15(27)23(33)25(37-20(8)18(30)11(7)24(34)36-6)22(32)14-17(29)12-9(26)5-10(35-2)16(28)13(12)19(31)21(14)38-25/h3-5,15,22-23,26-28,30,32-33H,1-2H3
InChI Key LMOLESOWLGJSCK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H18O13
Molecular Weight 526.40 g/mol
Exact Mass 526.07474062 g/mol
Topological Polar Surface Area (TPSA) 210.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 0.43
H-Bond Acceptor 13
H-Bond Donor 6
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3,3',4,5',8',10-hexahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-4',9,9'-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8903 89.03%
Caco-2 - 0.8178 81.78%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7131 71.31%
OATP2B1 inhibitior + 0.5824 58.24%
OATP1B1 inhibitior + 0.8768 87.68%
OATP1B3 inhibitior + 0.9438 94.38%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6110 61.10%
P-glycoprotein inhibitior - 0.4724 47.24%
P-glycoprotein substrate - 0.5117 51.17%
CYP3A4 substrate + 0.6770 67.70%
CYP2C9 substrate + 0.5733 57.33%
CYP2D6 substrate - 0.8636 86.36%
CYP3A4 inhibition + 0.5760 57.60%
CYP2C9 inhibition - 0.5126 51.26%
CYP2C19 inhibition + 0.5871 58.71%
CYP2D6 inhibition - 0.8212 82.12%
CYP1A2 inhibition - 0.7103 71.03%
CYP2C8 inhibition + 0.6338 63.38%
CYP inhibitory promiscuity + 0.6364 63.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.6194 61.94%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8658 86.58%
Skin irritation - 0.6940 69.40%
Skin corrosion - 0.9290 92.90%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4755 47.55%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.7631 76.31%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5178 51.78%
Acute Oral Toxicity (c) III 0.4027 40.27%
Estrogen receptor binding + 0.7403 74.03%
Androgen receptor binding + 0.7341 73.41%
Thyroid receptor binding - 0.5881 58.81%
Glucocorticoid receptor binding + 0.7980 79.80%
Aromatase binding + 0.5369 53.69%
PPAR gamma + 0.6494 64.94%
Honey bee toxicity - 0.6685 66.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9861 98.61%

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 98.20% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.68% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.05% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.91% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.41% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 90.02% 94.75%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.49% 99.15%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.48% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.47% 93.03%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.03% 96.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 84.68% 94.42%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.41% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 83.28% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.78% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.44% 90.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.32% 92.94%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.53% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.99% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.81% 96.00%
CHEMBL230 P35354 Cyclooxygenase-2 80.37% 89.63%

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 162944336
LOTUS LTS0161654
wikiData Q105154091