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Penicilactone

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 c8b60e34-a0cb-4831-a42a-9e353fab2897
Taxonomy Organoheterocyclic compounds > Lactones > Gamma butyrolactones
IUPAC Name 4-(3-hydroxypropanoyl)oxolan-2-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C7H10O4/c8-2-1-6(9)5-3-7(10)11-4-5/h5,8H,1-4H2
InChI Key XHJRXNFVXZOHGP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C7H10O4
Molecular Weight 158.15 g/mol
Exact Mass 158.05790880 g/mol
Topological Polar Surface Area (TPSA) 63.60 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.50
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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4-(3-hydroxypropanoyl)oxolan-2-one
RefChem:928737

2D Structure

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2D Structure of Penicilactone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9310 93.10%
Caco-2 - 0.7193 71.93%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Mitochondria 0.7777 77.77%
OATP2B1 inhibitior - 0.8513 85.13%
OATP1B1 inhibitior + 0.9321 93.21%
OATP1B3 inhibitior + 0.9544 95.44%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9381 93.81%
P-glycoprotein inhibitior - 0.9824 98.24%
P-glycoprotein substrate - 0.9388 93.88%
CYP3A4 substrate - 0.6635 66.35%
CYP2C9 substrate - 0.5960 59.60%
CYP2D6 substrate - 0.8309 83.09%
CYP3A4 inhibition - 0.9518 95.18%
CYP2C9 inhibition - 0.9100 91.00%
CYP2C19 inhibition - 0.8694 86.94%
CYP2D6 inhibition - 0.9411 94.11%
CYP1A2 inhibition - 0.9365 93.65%
CYP2C8 inhibition - 0.9621 96.21%
CYP inhibitory promiscuity - 0.9854 98.54%
UGT catelyzed - 0.5638 56.38%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.7209 72.09%
Eye corrosion - 0.7577 75.77%
Eye irritation + 0.9573 95.73%
Skin irritation - 0.6885 68.85%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6668 66.68%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.5110 51.10%
skin sensitisation - 0.9651 96.51%
Respiratory toxicity - 0.7556 75.56%
Reproductive toxicity - 0.7111 71.11%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity + 0.5498 54.98%
Acute Oral Toxicity (c) III 0.7250 72.50%
Estrogen receptor binding - 0.8580 85.80%
Androgen receptor binding - 0.8402 84.02%
Thyroid receptor binding - 0.8727 87.27%
Glucocorticoid receptor binding - 0.7711 77.11%
Aromatase binding - 0.8482 84.82%
PPAR gamma - 0.8041 80.41%
Honey bee toxicity - 0.9289 92.89%
Biodegradation + 0.8000 80.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.8019 80.19%

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 90.73% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.05% 97.25%
CHEMBL2581 P07339 Cathepsin D 84.97% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.45% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.39% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.27% 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.
There are no matching plants.

Cross-Links

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PubChem 44474404
LOTUS LTS0213605
wikiData Q77379175