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3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',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 778646db-4e53-44f2-8640-4bdde0486e3b
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
IUPAC Name 3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',9-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H20O11/c1-8-5-10-6-9-3-4-25(35-21(9)19(29)13(10)24(32)34-8)23(31)16-18(28)14-11(26)7-12(33-2)17(27)15(14)20(30)22(16)36-25/h5-7,20,22-23,28-31H,3-4H2,1-2H3
InChI Key RWBBKZZLQYYQTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H20O11
Molecular Weight 496.40 g/mol
Exact Mass 496.10056145 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 0.75
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3',4',9',10-tetrahydroxy-7'-methoxy-7-methylspiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-9,9a-dihydro-3H-benzo[f][1]benzofuran]-5',8',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 + 0.8721 87.21%
Caco-2 - 0.8162 81.62%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7904 79.04%
OATP2B1 inhibitior - 0.5653 56.53%
OATP1B1 inhibitior + 0.8557 85.57%
OATP1B3 inhibitior + 0.9149 91.49%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7321 73.21%
BSEP inhibitior + 0.5735 57.35%
P-glycoprotein inhibitior + 0.6032 60.32%
P-glycoprotein substrate + 0.5128 51.28%
CYP3A4 substrate + 0.6918 69.18%
CYP2C9 substrate + 0.6161 61.61%
CYP2D6 substrate - 0.8711 87.11%
CYP3A4 inhibition - 0.6953 69.53%
CYP2C9 inhibition + 0.5000 50.00%
CYP2C19 inhibition - 0.5748 57.48%
CYP2D6 inhibition - 0.7516 75.16%
CYP1A2 inhibition - 0.5238 52.38%
CYP2C8 inhibition + 0.6955 69.55%
CYP inhibitory promiscuity + 0.5224 52.24%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.6160 61.60%
Eye corrosion - 0.9857 98.57%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.7332 73.32%
Skin corrosion - 0.9161 91.61%
Ames mutagenesis - 0.5454 54.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3625 36.25%
Micronuclear + 0.6659 66.59%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8041 80.41%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6975 69.75%
Acute Oral Toxicity (c) I 0.5386 53.86%
Estrogen receptor binding + 0.7563 75.63%
Androgen receptor binding + 0.7257 72.57%
Thyroid receptor binding - 0.6063 60.63%
Glucocorticoid receptor binding + 0.8399 83.99%
Aromatase binding + 0.6099 60.99%
PPAR gamma + 0.6636 66.36%
Honey bee toxicity - 0.7029 70.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9543 95.43%

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 98.94% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.40% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.43% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.04% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.95% 99.23%
CHEMBL230 P35354 Cyclooxygenase-2 92.83% 89.63%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.56% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.04% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.91% 93.99%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.52% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 89.20% 91.49%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.97% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.41% 95.89%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.34% 96.67%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.19% 93.40%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.84% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.59% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.22% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.05% 93.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.32% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 82.24% 94.73%
CHEMBL2535 P11166 Glucose transporter 81.70% 98.75%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.98% 94.42%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.42% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.19% 95.89%

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 162845993
LOTUS LTS0118072
wikiData Q105246419