(2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-c]xanthen-6-one

Details

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Internal ID 2dfc15f4-4c8a-4406-9bc2-4fae673e9d27
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
IUPAC Name (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-c]xanthen-6-one
SMILES (Canonical) CC(C)(C1CC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4O3)O
SMILES (Isomeric) CC(C)([C@H]1CC2=C(O1)C3=C(C=C2)C(=O)C4=CC=CC=C4O3)O
InChI InChI=1S/C18H16O4/c1-18(2,20)14-9-10-7-8-12-15(19)11-5-3-4-6-13(11)21-17(12)16(10)22-14/h3-8,14,20H,9H2,1-2H3/t14-/m1/s1
InChI Key OKZADUDRUAZXJS-CQSZACIVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C18H16O4
Molecular Weight 296.30 g/mol
Exact Mass 296.10485899 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.02
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-c]xanthen-6-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9945 99.45%
Caco-2 - 0.6334 63.34%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.8112 81.12%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.9125 91.25%
OATP1B3 inhibitior + 0.9499 94.99%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.4698 46.98%
P-glycoprotein inhibitior - 0.4855 48.55%
P-glycoprotein substrate - 0.8052 80.52%
CYP3A4 substrate + 0.6153 61.53%
CYP2C9 substrate - 0.8228 82.28%
CYP2D6 substrate - 0.7534 75.34%
CYP3A4 inhibition - 0.7530 75.30%
CYP2C9 inhibition - 0.7218 72.18%
CYP2C19 inhibition - 0.6059 60.59%
CYP2D6 inhibition - 0.7751 77.51%
CYP1A2 inhibition + 0.5474 54.74%
CYP2C8 inhibition - 0.7168 71.68%
CYP inhibitory promiscuity - 0.8350 83.50%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5309 53.09%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.8259 82.59%
Skin irritation - 0.7037 70.37%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.5170 51.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5838 58.38%
Micronuclear + 0.5259 52.59%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.7155 71.55%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6247 62.47%
Acute Oral Toxicity (c) III 0.6574 65.74%
Estrogen receptor binding + 0.8214 82.14%
Androgen receptor binding + 0.7717 77.17%
Thyroid receptor binding + 0.6274 62.74%
Glucocorticoid receptor binding + 0.7823 78.23%
Aromatase binding + 0.7920 79.20%
PPAR gamma + 0.8490 84.90%
Honey bee toxicity - 0.8902 89.02%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 0.9059 90.59%

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 98.58% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.79% 95.56%
CHEMBL2581 P07339 Cathepsin D 93.54% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.11% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 89.59% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.49% 89.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 87.07% 85.94%
CHEMBL217 P14416 Dopamine D2 receptor 85.84% 95.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.87% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.39% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 84.05% 93.65%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.49% 96.39%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.90% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.94% 95.89%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.80% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.75% 92.62%

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.
Calophyllum caledonicum

Cross-Links

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PubChem 162941621
LOTUS LTS0168622
wikiData Q105193832