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(-)-Microperfuranone

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 ffe3e160-a9da-44d7-bd12-6411e2af1db3
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2
InChI Key MFURXTOJWOOSEM-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H14O3
Molecular Weight 266.29 g/mol
Exact Mass 266.094294304 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.56
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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(-)-microperfuranone
CHEBI:64974
(-)-4-benzyl-5-hydroxy-3-phenylfuran-2(5H)-one
CHEMBL498451
EQ-4
3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one
(-)-4-benzyl-5-hydroxy-3-phenyl-2(5H)-furanone
Q27133554

2D Structure

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2D Structure of (-)-Microperfuranone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9958 99.58%
Caco-2 + 0.7587 75.87%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6939 69.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9079 90.79%
OATP1B3 inhibitior + 0.9047 90.47%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.5155 51.55%
P-glycoprotein inhibitior - 0.8130 81.30%
P-glycoprotein substrate - 0.9711 97.11%
CYP3A4 substrate - 0.6441 64.41%
CYP2C9 substrate - 0.6069 60.69%
CYP2D6 substrate - 0.8517 85.17%
CYP3A4 inhibition - 0.9268 92.68%
CYP2C9 inhibition - 0.6105 61.05%
CYP2C19 inhibition - 0.5360 53.60%
CYP2D6 inhibition - 0.9569 95.69%
CYP1A2 inhibition - 0.7235 72.35%
CYP2C8 inhibition - 0.8591 85.91%
CYP inhibitory promiscuity + 0.6688 66.88%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8328 83.28%
Carcinogenicity (trinary) Danger 0.4419 44.19%
Eye corrosion - 0.9617 96.17%
Eye irritation + 0.6818 68.18%
Skin irritation - 0.5692 56.92%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis + 0.5146 51.46%
Human Ether-a-go-go-Related Gene inhibition - 0.6527 65.27%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6875 68.75%
skin sensitisation - 0.5866 58.66%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5111 51.11%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5662 56.62%
Acute Oral Toxicity (c) III 0.6776 67.76%
Estrogen receptor binding + 0.7158 71.58%
Androgen receptor binding + 0.6098 60.98%
Thyroid receptor binding - 0.5409 54.09%
Glucocorticoid receptor binding + 0.6032 60.32%
Aromatase binding + 0.7097 70.97%
PPAR gamma + 0.8342 83.42%
Honey bee toxicity - 0.8684 86.84%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9944 99.44%

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
CHEMBL221 P23219 Cyclooxygenase-1 96.68% 90.17%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.28% 95.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.19% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.35% 96.09%

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.
There are no matching plants.

Cross-Links

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PubChem 10563682
LOTUS LTS0024637
wikiData Q27133554