9-benzyl-6-hydroxy-3-methyl-5,9-dihydro-2H-furo[3,4-h][1]benzoxepin-7-one

Details

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Internal ID b2e2540a-add4-4a2d-8b68-370143816d5e
Taxonomy Organoheterocyclic compounds > Benzoxepines
IUPAC Name 9-benzyl-6-hydroxy-3-methyl-5,9-dihydro-2H-furo[3,4-h][1]benzoxepin-7-one
SMILES (Canonical) CC1=CCC2=C(C=C3C(OC(=O)C3=C2O)CC4=CC=CC=C4)OC1
SMILES (Isomeric) CC1=CCC2=C(C=C3C(OC(=O)C3=C2O)CC4=CC=CC=C4)OC1
InChI InChI=1S/C20H18O4/c1-12-7-8-14-16(23-11-12)10-15-17(9-13-5-3-2-4-6-13)24-20(22)18(15)19(14)21/h2-7,10,17,21H,8-9,11H2,1H3
InChI Key PLGWWLTWSCTKQJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18O4
Molecular Weight 322.40 g/mol
Exact Mass 322.12050905 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 4.10
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 4
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 9-benzyl-6-hydroxy-3-methyl-5,9-dihydro-2H-furo[3,4-h][1]benzoxepin-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 + 1.0000 100.00%
Caco-2 - 0.5710 57.10%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7668 76.68%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9121 91.21%
OATP1B3 inhibitior + 0.9429 94.29%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8418 84.18%
P-glycoprotein inhibitior + 0.6874 68.74%
P-glycoprotein substrate - 0.7725 77.25%
CYP3A4 substrate + 0.6175 61.75%
CYP2C9 substrate + 0.6330 63.30%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition - 0.5855 58.55%
CYP2C9 inhibition + 0.5270 52.70%
CYP2C19 inhibition + 0.6401 64.01%
CYP2D6 inhibition - 0.7536 75.36%
CYP1A2 inhibition + 0.6878 68.78%
CYP2C8 inhibition + 0.4882 48.82%
CYP inhibitory promiscuity - 0.5204 52.04%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6049 60.49%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.6249 62.49%
Skin irritation - 0.7591 75.91%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis + 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6465 64.65%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.6984 69.84%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.6785 67.85%
Acute Oral Toxicity (c) II 0.3308 33.08%
Estrogen receptor binding + 0.8391 83.91%
Androgen receptor binding + 0.7632 76.32%
Thyroid receptor binding - 0.6174 61.74%
Glucocorticoid receptor binding + 0.6572 65.72%
Aromatase binding + 0.5524 55.24%
PPAR gamma + 0.8376 83.76%
Honey bee toxicity - 0.9178 91.78%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 1.0000 100.00%

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
CHEMBL2581 P07339 Cathepsin D 97.72% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.87% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.23% 85.14%
CHEMBL3401 O75469 Pregnane X receptor 89.27% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.25% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.78% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.30% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.57% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.44% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.47% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.27% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.04% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.34% 99.17%

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.
Radula complanata

Cross-Links

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PubChem 162851243
LOTUS LTS0242751
wikiData Q105210919