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3-(1,3-Benzodioxol-5-yl)-6-methoxy-9,9-dimethylpyrano[3,2-h]chromen-4-one

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 81192be6-fe7b-468d-809e-8c142492d89b
Taxonomy Phenylpropanoids and polyketides > Isoflavonoids > Pyranoisoflavonoids
IUPAC Name 3-(1,3-benzodioxol-5-yl)-6-methoxy-9,9-dimethylpyrano[3,2-h]chromen-4-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H18O6/c1-22(2)7-6-13-17(24-3)9-14-19(23)15(10-25-20(14)21(13)28-22)12-4-5-16-18(8-12)27-11-26-16/h4-10H,11H2,1-3H3
InChI Key NKUFAETXNXSTOV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H18O6
Molecular Weight 378.40 g/mol
Exact Mass 378.11033829 g/mol
Topological Polar Surface Area (TPSA) 63.20 Ų
XlogP 3.90
Atomic LogP (AlogP) 4.38
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(1,3-Benzodioxol-5-yl)-6-methoxy-9,9-dimethylpyrano[3,2-h]chromen-4-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9897 98.97%
Caco-2 + 0.7682 76.82%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.7730 77.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9217 92.17%
OATP1B3 inhibitior + 0.9564 95.64%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.8722 87.22%
P-glycoprotein inhibitior + 0.8817 88.17%
P-glycoprotein substrate - 0.7603 76.03%
CYP3A4 substrate + 0.6510 65.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8223 82.23%
CYP3A4 inhibition + 0.9676 96.76%
CYP2C9 inhibition + 0.6848 68.48%
CYP2C19 inhibition + 0.9288 92.88%
CYP2D6 inhibition + 0.5597 55.97%
CYP1A2 inhibition - 0.6490 64.90%
CYP2C8 inhibition + 0.5402 54.02%
CYP inhibitory promiscuity + 0.9229 92.29%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Danger 0.4045 40.45%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.7049 70.49%
Skin irritation - 0.8041 80.41%
Skin corrosion - 0.9558 95.58%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7704 77.04%
Micronuclear + 0.6774 67.74%
Hepatotoxicity + 0.5250 52.50%
skin sensitisation - 0.7215 72.15%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity + 0.6147 61.47%
Acute Oral Toxicity (c) III 0.5168 51.68%
Estrogen receptor binding + 0.9278 92.78%
Androgen receptor binding + 0.8076 80.76%
Thyroid receptor binding + 0.7435 74.35%
Glucocorticoid receptor binding + 0.9088 90.88%
Aromatase binding + 0.6803 68.03%
PPAR gamma + 0.8493 84.93%
Honey bee toxicity - 0.7185 71.85%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9858 98.58%

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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 99.13% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.38% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.93% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.64% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.94% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.39% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.68% 86.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.44% 92.62%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.35% 94.80%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.86% 80.96%
CHEMBL5311 P37023 Serine/threonine-protein kinase receptor R3 90.80% 82.67%
CHEMBL1937 Q92769 Histone deacetylase 2 90.21% 94.75%
CHEMBL1907 P15144 Aminopeptidase N 89.65% 93.31%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 89.45% 95.78%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.08% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.79% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.23% 97.14%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 87.34% 90.95%
CHEMBL2535 P11166 Glucose transporter 84.67% 98.75%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 84.42% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.25% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 84.05% 85.30%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.96% 95.53%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 82.66% 92.38%
CHEMBL1966 Q02127 Dihydroorotate dehydrogenase 82.60% 96.09%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.44% 100.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.75% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.46% 89.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.36% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.33% 96.67%

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.
Millettia griffoniana

Cross-Links

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PubChem 163011907
LOTUS LTS0012516
wikiData Q105181135