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Pestalafuranone H

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 0b636e27-e885-4f41-9660-9163c90f0e35
Taxonomy Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
IUPAC Name 4-(3-hydroxyprop-1-enyl)-3-(3-oxobut-1-enyl)-2H-furan-5-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12O4/c1-8(13)4-5-9-7-15-11(14)10(9)3-2-6-12/h2-5,12H,6-7H2,1H3
InChI Key MTIXLNGBTSSLAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12O4
Molecular Weight 208.21 g/mol
Exact Mass 208.07355886 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP -0.40
Atomic LogP (AlogP) 0.53
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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RefChem:171920
4-(3-hydroxyprop-1-enyl)-3-(3-oxobut-1-enyl)-2H-furan-5-one
CHEBI:197607
4-(3-hydroxyprop-1-enyl)-3-(3-oxobut-1-enyl)-2H-uran-5-one

2D Structure

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2D Structure of Pestalafuranone H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9623 96.23%
Caco-2 + 0.7805 78.05%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.7824 78.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9293 92.93%
OATP1B3 inhibitior + 0.9604 96.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.8205 82.05%
P-glycoprotein inhibitior - 0.9829 98.29%
P-glycoprotein substrate - 0.9185 91.85%
CYP3A4 substrate - 0.5644 56.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9040 90.40%
CYP3A4 inhibition - 0.9671 96.71%
CYP2C9 inhibition - 0.7889 78.89%
CYP2C19 inhibition - 0.8184 81.84%
CYP2D6 inhibition - 0.9264 92.64%
CYP1A2 inhibition - 0.7147 71.47%
CYP2C8 inhibition - 0.9500 95.00%
CYP inhibitory promiscuity - 0.8322 83.22%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8494 84.94%
Carcinogenicity (trinary) Non-required 0.4942 49.42%
Eye corrosion - 0.8787 87.87%
Eye irritation + 0.9735 97.35%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.7349 73.49%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5893 58.93%
Micronuclear - 0.5341 53.41%
Hepatotoxicity + 0.7181 71.81%
skin sensitisation - 0.7259 72.59%
Respiratory toxicity - 0.6000 60.00%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity - 0.7125 71.25%
Nephrotoxicity + 0.7664 76.64%
Acute Oral Toxicity (c) III 0.7157 71.57%
Estrogen receptor binding - 0.8264 82.64%
Androgen receptor binding - 0.6690 66.90%
Thyroid receptor binding - 0.8485 84.85%
Glucocorticoid receptor binding - 0.6163 61.63%
Aromatase binding + 0.6112 61.12%
PPAR gamma - 0.6268 62.68%
Honey bee toxicity - 0.9487 94.87%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity - 0.7800 78.00%
Fish aquatic toxicity + 0.6978 69.78%

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 94.86% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.72% 95.56%
CHEMBL2581 P07339 Cathepsin D 88.22% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.75% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.15% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.10% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 82.23% 94.73%

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 139583108
LOTUS LTS0240995
wikiData Q75052900