PlantaeDB Logo
Login Sign-up

Cyclopenicillone

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

Top
Internal ID ecfc48b0-e964-43ff-a6cd-d30b66f355fa
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (4R,5R)-4-hydroxy-3-[(E,1R)-1-hydroxyhex-4-enyl]-2,5-dimethylcyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C13H20O3/c1-4-5-6-7-10(14)11-8(2)12(15)9(3)13(11)16/h4-5,9-10,13-14,16H,6-7H2,1-3H3/b5-4+/t9-,10+,13+/m0/s1
InChI Key NNFSMOMURYVYPN-MWAVDBDGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C13H20O3
Molecular Weight 224.30 g/mol
Exact Mass 224.14124450 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 1.30
Atomic LogP (AlogP) 1.60
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Cyclopenicillone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9788 97.88%
Caco-2 + 0.5830 58.30%
Blood Brain Barrier + 0.5399 53.99%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6347 63.47%
OATP2B1 inhibitior - 0.8530 85.30%
OATP1B1 inhibitior + 0.8579 85.79%
OATP1B3 inhibitior + 0.9613 96.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.7668 76.68%
P-glycoprotein inhibitior - 0.9319 93.19%
P-glycoprotein substrate - 0.8566 85.66%
CYP3A4 substrate - 0.5185 51.85%
CYP2C9 substrate - 0.8046 80.46%
CYP2D6 substrate - 0.8721 87.21%
CYP3A4 inhibition - 0.7675 76.75%
CYP2C9 inhibition - 0.7978 79.78%
CYP2C19 inhibition - 0.7396 73.96%
CYP2D6 inhibition - 0.8824 88.24%
CYP1A2 inhibition - 0.8134 81.34%
CYP2C8 inhibition - 0.9777 97.77%
CYP inhibitory promiscuity - 0.7050 70.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9228 92.28%
Carcinogenicity (trinary) Non-required 0.6324 63.24%
Eye corrosion - 0.9715 97.15%
Eye irritation - 0.9604 96.04%
Skin irritation + 0.5447 54.47%
Skin corrosion - 0.8239 82.39%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4605 46.05%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.6028 60.28%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7109 71.09%
Acute Oral Toxicity (c) III 0.6069 60.69%
Estrogen receptor binding - 0.6475 64.75%
Androgen receptor binding - 0.7798 77.98%
Thyroid receptor binding - 0.6204 62.04%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.8778 87.78%
PPAR gamma - 0.7448 74.48%
Honey bee toxicity - 0.8969 89.69%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.3831 38.31%

Targets

Top

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 93.14% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.64% 96.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.56% 96.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.49% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.32% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.77% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 80.55% 94.73%
CHEMBL1907 P15144 Aminopeptidase N 80.36% 93.31%

Plants that contains it

Top
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

Top
PubChem 53494887
LOTUS LTS0054903
wikiData Q77420782