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Sistolynone

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 700d02cc-422e-43a0-b277-450e48c2d8a9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols
IUPAC Name (4S)-3-buta-1,3-diynyl-4-hydroxycyclopent-2-en-1-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C9H6O2/c1-2-3-4-7-5-8(10)6-9(7)11/h1,5,9,11H,6H2/t9-/m0/s1
InChI Key NJQJZRIBPVDBOR-VIFPVBQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C9H6O2
Molecular Weight 146.14 g/mol
Exact Mass 146.036779430 g/mol
Topological Polar Surface Area (TPSA) 37.30 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.12
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Sistolynone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9964 99.64%
Caco-2 - 0.5850 58.50%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability + 0.7571 75.71%
Subcellular localzation Mitochondria 0.6542 65.42%
OATP2B1 inhibitior - 0.8609 86.09%
OATP1B1 inhibitior + 0.9581 95.81%
OATP1B3 inhibitior + 0.9634 96.34%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior - 0.9392 93.92%
P-glycoprotein inhibitior - 0.9815 98.15%
P-glycoprotein substrate - 0.9416 94.16%
CYP3A4 substrate - 0.6340 63.40%
CYP2C9 substrate - 0.7790 77.90%
CYP2D6 substrate - 0.8344 83.44%
CYP3A4 inhibition - 0.9377 93.77%
CYP2C9 inhibition - 0.9562 95.62%
CYP2C19 inhibition - 0.8325 83.25%
CYP2D6 inhibition - 0.9456 94.56%
CYP1A2 inhibition - 0.8657 86.57%
CYP2C8 inhibition - 0.9633 96.33%
CYP inhibitory promiscuity - 0.8308 83.08%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6928 69.28%
Carcinogenicity (trinary) Non-required 0.5182 51.82%
Eye corrosion + 0.4748 47.48%
Eye irritation + 0.7383 73.83%
Skin irritation + 0.7304 73.04%
Skin corrosion - 0.6889 68.89%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.8038 80.38%
Micronuclear - 0.5500 55.00%
Hepatotoxicity + 0.6927 69.27%
skin sensitisation + 0.7078 70.78%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity + 0.5409 54.09%
Acute Oral Toxicity (c) III 0.4081 40.81%
Estrogen receptor binding - 0.7801 78.01%
Androgen receptor binding - 0.5991 59.91%
Thyroid receptor binding - 0.6206 62.06%
Glucocorticoid receptor binding + 0.6168 61.68%
Aromatase binding - 0.8309 83.09%
PPAR gamma - 0.6572 65.72%
Honey bee toxicity - 0.8372 83.72%
Biodegradation + 0.5750 57.50%
Crustacea aquatic toxicity + 0.6700 67.00%
Fish aquatic toxicity - 0.6042 60.42%

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 93.15% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 88.94% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.90% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.67% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.67% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.08% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.29% 97.09%

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 131163941
LOTUS LTS0256040
wikiData Q77520578