CID 54559767

Details

• Internal ID: 5d140121-37c6-484f-8065-64c6fe9b8308
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-[3-(3-hepta-1,2-dien-4,6-diynyloxiran-2-yl)-3-hydroxyprop-1-enyl]oxolan-2-one
• InChI: InChI=1S/C16H14O4/c1-2-3-4-5-6-7-14-16(20-14)13(17)10-8-12-9-11-15(18)19-12/h1,5,7-8,10,12-14,16-17H,9,11H2
• InChI Key: ZPSFNGKZHJLCME-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₄O₄
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.08920892 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.72
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9295	92.95%
Caco-2	-	0.7912	79.12%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7318	73.18%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8901	89.01%
P-glycoprotein inhibitior	-	0.8717	87.17%
P-glycoprotein substrate	-	0.7978	79.78%
CYP3A4 substrate	+	0.5788	57.88%
CYP2C9 substrate	-	0.6477	64.77%
CYP2D6 substrate	-	0.8467	84.67%
CYP3A4 inhibition	-	0.8555	85.55%
CYP2C9 inhibition	-	0.9284	92.84%
CYP2C19 inhibition	-	0.8823	88.23%
CYP2D6 inhibition	-	0.9322	93.22%
CYP1A2 inhibition	-	0.7948	79.48%
CYP2C8 inhibition	-	0.7838	78.38%
CYP inhibitory promiscuity	-	0.9436	94.36%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9028	90.28%
Carcinogenicity (trinary)	Danger	0.4916	49.16%
Eye corrosion	-	0.8103	81.03%
Eye irritation	-	0.9752	97.52%
Skin irritation	-	0.5430	54.30%
Skin corrosion	-	0.7906	79.06%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6049	60.49%
Micronuclear	-	0.6800	68.00%
Hepatotoxicity	-	0.5840	58.40%
skin sensitisation	-	0.7994	79.94%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5219	52.19%
Acute Oral Toxicity (c)	III	0.3868	38.68%
Estrogen receptor binding	+	0.5487	54.87%
Androgen receptor binding	-	0.7895	78.95%
Thyroid receptor binding	-	0.5807	58.07%
Glucocorticoid receptor binding	+	0.6344	63.44%
Aromatase binding	+	0.6025	60.25%
PPAR gamma	+	0.5958	59.58%
Honey bee toxicity	-	0.7570	75.70%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	-	0.6564	65.64%

Targets

Proven Targets:

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	96.91%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.83%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.88%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.75%	99.23%
CHEMBL2581	P07339	Cathepsin D	81.50%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	81.04%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54559767
• LOTUS: LTS0209522
• wikiData: Q104202666