Gamma-Abscisolactone

Details

• Internal ID: 8c46a32f-ccba-4d10-bbc6-f7ecb9313c45
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (5Z)-5-[(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexa-1,4-dien-1-yl)methylidene]-4-methylfuran-2-one
• InChI: InChI=1S/C15H16O4/c1-8-5-13(17)19-12(8)6-10-9(2)14(18)11(16)7-15(10,3)4/h5-7,16H,1-4H3/b12-6-
• InChI Key: AVVYIJCYSHRTLA-SDQBBNPISA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9675	96.75%
Caco-2	+	0.7702	77.02%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8234	82.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8605	86.05%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.9339	93.39%
P-glycoprotein substrate	-	0.9311	93.11%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8070	80.70%
CYP2D6 substrate	-	0.9079	90.79%
CYP3A4 inhibition	-	0.9165	91.65%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.8914	89.14%
CYP2D6 inhibition	-	0.9390	93.90%
CYP1A2 inhibition	-	0.8447	84.47%
CYP2C8 inhibition	-	0.8493	84.93%
CYP inhibitory promiscuity	-	0.8076	80.76%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8787	87.87%
Carcinogenicity (trinary)	Non-required	0.4274	42.74%
Eye corrosion	-	0.9330	93.30%
Eye irritation	+	0.7335	73.35%
Skin irritation	-	0.5592	55.92%
Skin corrosion	-	0.8853	88.53%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7773	77.73%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	+	0.5709	57.09%
skin sensitisation	+	0.4728	47.28%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.7382	73.82%
Acute Oral Toxicity (c)	III	0.6698	66.98%
Estrogen receptor binding	+	0.8212	82.12%
Androgen receptor binding	-	0.5235	52.35%
Thyroid receptor binding	-	0.6830	68.30%
Glucocorticoid receptor binding	-	0.4827	48.27%
Aromatase binding	+	0.7608	76.08%
PPAR gamma	+	0.6861	68.61%
Honey bee toxicity	-	0.9020	90.20%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9400	94.00%

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	96.39%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.49%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.53%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.00%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.16%	93.40%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.27%	83.57%
CHEMBL1937	Q92769	Histone deacetylase 2	84.84%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.43%	89.00%
CHEMBL2581	P07339	Cathepsin D	84.30%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.70%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.18%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588637
• LOTUS: LTS0201563
• wikiData: Q104919873