Agrocybolacton

Details

• Internal ID: 43cb710a-05ad-4772-ba3d-824502bbb671
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: (1R,2S,6S,12R,15S)-2-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-one
• InChI: InChI=1S/C15H20O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,9-12,16H,4-7H2,1-2H3/t9-,10-,11+,12+,15-/m0/s1
• InChI Key: FUNRAISQDFOMFQ-RSPOJEKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• (1R,2S,6S,12R,15S)-2-hydroxy-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadec-8-en-14-one
• Agrocybolacton
• CHEBI:202502

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.7846	78.46%
Blood Brain Barrier	+	0.5105	51.05%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8615	86.15%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9357	93.57%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8701	87.01%
P-glycoprotein inhibitior	-	0.8514	85.14%
P-glycoprotein substrate	-	0.8690	86.90%
CYP3A4 substrate	+	0.6354	63.54%
CYP2C9 substrate	-	0.8024	80.24%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.9146	91.46%
CYP2C9 inhibition	-	0.8228	82.28%
CYP2C19 inhibition	-	0.8739	87.39%
CYP2D6 inhibition	-	0.8776	87.76%
CYP1A2 inhibition	-	0.8720	87.20%
CYP2C8 inhibition	-	0.8219	82.19%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5099	50.99%
Eye corrosion	-	0.9835	98.35%
Eye irritation	-	0.9105	91.05%
Skin irritation	-	0.6250	62.50%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	+	0.5777	57.77%
Human Ether-a-go-go-Related Gene inhibition	-	0.6045	60.45%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.7158	71.58%
skin sensitisation	-	0.8062	80.62%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5235	52.35%
Acute Oral Toxicity (c)	III	0.5065	50.65%
Estrogen receptor binding	+	0.5370	53.70%
Androgen receptor binding	+	0.5470	54.70%
Thyroid receptor binding	+	0.5532	55.32%
Glucocorticoid receptor binding	-	0.6445	64.45%
Aromatase binding	-	0.7245	72.45%
PPAR gamma	+	0.5237	52.37%
Honey bee toxicity	-	0.8495	84.95%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9829	98.29%

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	93.40%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.97%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	88.80%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.60%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.60%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.90%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.70%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.93%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.08%	89.00%
CHEMBL240	Q12809	HERG	84.89%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.62%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10355437
• LOTUS: LTS0197231
• wikiData: Q77371759