Irpexlacte A

Details

• Internal ID: 424ef12d-82c5-434c-9aac-85e99e8a0d6b
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (1R,7R,8S,9R,11S)-11-hydroxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carboxylic acid
• InChI: InChI=1S/C15H22O4/c1-7-9-5-15(2,3)6-10(9)12(13(16)17)8-4-11(7)19-14(8)18/h7-9,11,14,18H,4-6H2,1-3H3,(H,16,17)/t7-,8+,9+,11+,14-/m0/s1
• InChI Key: HAJPBKJDHYPJHO-RDICWGLJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• (1R,7R,8S,9R,11S)-11-hydroxy-5,5,8-trimethyl-10-oxatricyclo[7.2.1.03,7]dodec-2-ene-2-carboxylic acid
• (1R,7R,8S,9R,11S)-11-hydroxy-5,5,8-trimethyl-10-oxatricyclo(7.2.1.03,7)dodec-2-ene-2-carboxylic acid
• RefChem:148858
• CHEBI:228071

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9898	98.98%
Caco-2	+	0.5113	51.13%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6892	68.92%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.9200	92.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9362	93.62%
P-glycoprotein inhibitior	-	0.8746	87.46%
P-glycoprotein substrate	-	0.8106	81.06%
CYP3A4 substrate	+	0.5321	53.21%
CYP2C9 substrate	-	0.7943	79.43%
CYP2D6 substrate	-	0.8980	89.80%
CYP3A4 inhibition	-	0.7935	79.35%
CYP2C9 inhibition	-	0.7483	74.83%
CYP2C19 inhibition	-	0.7743	77.43%
CYP2D6 inhibition	-	0.9351	93.51%
CYP1A2 inhibition	-	0.5518	55.18%
CYP2C8 inhibition	-	0.8514	85.14%
CYP inhibitory promiscuity	-	0.8989	89.89%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5537	55.37%
Eye corrosion	-	0.9795	97.95%
Eye irritation	-	0.8371	83.71%
Skin irritation	-	0.5793	57.93%
Skin corrosion	-	0.9350	93.50%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6158	61.58%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.6624	66.24%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7392	73.92%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4603	46.03%
Acute Oral Toxicity (c)	III	0.5123	51.23%
Estrogen receptor binding	-	0.5396	53.96%
Androgen receptor binding	-	0.6077	60.77%
Thyroid receptor binding	+	0.5521	55.21%
Glucocorticoid receptor binding	-	0.5679	56.79%
Aromatase binding	-	0.8788	87.88%
PPAR gamma	-	0.6715	67.15%
Honey bee toxicity	-	0.9052	90.52%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9872	98.72%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.21%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.61%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.91%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.03%	96.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.24%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.74%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.45%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.20%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682522
• LOTUS: LTS0247469
• wikiData: Q105024917