2-(2-Hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one

Details

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Internal ID 34a03b61-85b0-43ec-8fc5-19927f7e052e
Taxonomy Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
IUPAC Name 2-(2-hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one
SMILES (Canonical) CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)O
SMILES (Isomeric) CC(C)(C1CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)O
InChI InChI=1S/C15H16O5/c1-15(2,17)12-6-9-11(19-12)7-10-8(14(9)18-3)4-5-13(16)20-10/h4-5,7,12,17H,6H2,1-3H3
InChI Key FMUVMPMZKPZWCH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H16O5
Molecular Weight 276.28 g/mol
Exact Mass 276.09977361 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.88
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2-Hydroxypropan-2-yl)-4-methoxy-2,3-dihydrofuro[3,2-g]chromen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9848 98.48%
Caco-2 + 0.7779 77.79%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7287 72.87%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9410 94.10%
OATP1B3 inhibitior + 0.8426 84.26%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8599 85.99%
P-glycoprotein inhibitior - 0.8425 84.25%
P-glycoprotein substrate - 0.8267 82.67%
CYP3A4 substrate + 0.5341 53.41%
CYP2C9 substrate - 0.6506 65.06%
CYP2D6 substrate - 0.8062 80.62%
CYP3A4 inhibition - 0.7513 75.13%
CYP2C9 inhibition - 0.8155 81.55%
CYP2C19 inhibition - 0.6484 64.84%
CYP2D6 inhibition - 0.8037 80.37%
CYP1A2 inhibition - 0.6086 60.86%
CYP2C8 inhibition - 0.7155 71.55%
CYP inhibitory promiscuity - 0.8687 86.87%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4301 43.01%
Eye corrosion - 0.9884 98.84%
Eye irritation - 0.6528 65.28%
Skin irritation - 0.7854 78.54%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6683 66.83%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.8219 82.19%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.8579 85.79%
Acute Oral Toxicity (c) III 0.4712 47.12%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.5852 58.52%
Thyroid receptor binding + 0.5681 56.81%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.5404 54.04%
PPAR gamma + 0.8559 85.59%
Honey bee toxicity - 0.8728 87.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9200 92.00%

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 99.00% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.80% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL2581 P07339 Cathepsin D 90.92% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.82% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.67% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.44% 92.62%
CHEMBL1871 P10275 Androgen Receptor 85.95% 96.43%
CHEMBL2535 P11166 Glucose transporter 85.78% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.20% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.11% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.77% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 82.99% 94.73%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.26% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.13% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.49% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.42% 96.09%
CHEMBL4306 P22460 Voltage-gated potassium channel subunit Kv1.5 80.29% 94.03%

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.
Rhadinothamnus anceps

Cross-Links

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PubChem 101631666
LOTUS LTS0270990
wikiData Q104998073