CID 163103939

Details

• Internal ID: be542457-aa7e-4776-9504-929c5f7a089e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5R)-5-[(Z,3S)-3-[(2R,3R)-3-buta-1,2-dienyloxiran-2-yl]-3-hydroxyprop-1-enyl]oxolan-2-one
• InChI: InChI=1S/C13H16O4/c1-2-3-4-11-13(17-11)10(14)7-5-9-6-8-12(15)16-9/h2,4-5,7,9-11,13-14H,6,8H2,1H3/b7-5-/t3?,9-,10-,11+,13+/m0/s1
• InChI Key: FBHYWPKGIKYEKG-KKNKIDFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.11
• 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	+	0.9492	94.92%
Caco-2	-	0.5982	59.82%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7631	76.31%
OATP2B1 inhibitior	-	0.8605	86.05%
OATP1B1 inhibitior	+	0.8932	89.32%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7402	74.02%
P-glycoprotein inhibitior	-	0.9411	94.11%
P-glycoprotein substrate	-	0.8467	84.67%
CYP3A4 substrate	+	0.5432	54.32%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8573	85.73%
CYP3A4 inhibition	-	0.9237	92.37%
CYP2C9 inhibition	-	0.9444	94.44%
CYP2C19 inhibition	-	0.8821	88.21%
CYP2D6 inhibition	-	0.9439	94.39%
CYP1A2 inhibition	-	0.8000	80.00%
CYP2C8 inhibition	-	0.8805	88.05%
CYP inhibitory promiscuity	-	0.9524	95.24%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9228	92.28%
Carcinogenicity (trinary)	Danger	0.4515	45.15%
Eye corrosion	-	0.8271	82.71%
Eye irritation	-	0.9948	99.48%
Skin irritation	-	0.5324	53.24%
Skin corrosion	-	0.7855	78.55%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6872	68.72%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5090	50.90%
skin sensitisation	-	0.8231	82.31%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.4725	47.25%
Acute Oral Toxicity (c)	III	0.4954	49.54%
Estrogen receptor binding	-	0.5549	55.49%
Androgen receptor binding	-	0.8488	84.88%
Thyroid receptor binding	-	0.6919	69.19%
Glucocorticoid receptor binding	+	0.6115	61.15%
Aromatase binding	-	0.4945	49.45%
PPAR gamma	-	0.6214	62.14%
Honey bee toxicity	-	0.8368	83.68%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7144	71.44%

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	94.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.46%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.00%	85.14%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.91%	83.57%
CHEMBL2581	P07339	Cathepsin D	88.10%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.30%	89.00%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.78%	98.75%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.71%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.09%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.64%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.18%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.10%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.17%	96.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163103939
• LOTUS: LTS0034200
• wikiData: Q104992670