Irpexolidal

Details

• Internal ID: 21719708-8037-4a67-bcba-54856c7107b4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (1R,2R,4S,6R,8R,9R,10R,14S,15R,17R)-15,17-dihydroxy-2,3',4',8,10,14,18,18-octamethyl-5'-oxospiro[5-oxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-12,19-diene-6,2'-furan]-1-carbaldehyde
• InChI: InChI=1S/C31H42O6/c1-16-12-31(18(3)17(2)25(35)37-31)36-19-13-28(7)27(6,24(16)19)10-9-20-29(8)21(14-30(20,28)15-32)26(4,5)22(33)11-23(29)34/h9,14-16,19,22-24,33-34H,10-13H2,1-8H3/t16-,19+,22-,23-,24+,27-,28-,29-,30+,31-/m1/s1
• InChI Key: XDTLRFKISVHVBF-MDVZJRDJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₆
• Molecular Weight: 510.70 g/mol
• Exact Mass: 510.29813906 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 4.65
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	-	0.6095	60.95%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7479	74.79%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8353	83.53%
OATP1B3 inhibitior	+	0.9511	95.11%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.7208	72.08%
P-glycoprotein inhibitior	+	0.6919	69.19%
P-glycoprotein substrate	+	0.5465	54.65%
CYP3A4 substrate	+	0.6974	69.74%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.6164	61.64%
CYP2C9 inhibition	-	0.9099	90.99%
CYP2C19 inhibition	-	0.9641	96.41%
CYP2D6 inhibition	-	0.9591	95.91%
CYP1A2 inhibition	-	0.9131	91.31%
CYP2C8 inhibition	+	0.5232	52.32%
CYP inhibitory promiscuity	-	0.9332	93.32%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Danger	0.4735	47.35%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9176	91.76%
Skin irritation	+	0.5303	53.03%
Skin corrosion	-	0.8987	89.87%
Ames mutagenesis	+	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5500	55.00%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7464	74.64%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5350	53.50%
Acute Oral Toxicity (c)	I	0.6497	64.97%
Estrogen receptor binding	+	0.7626	76.26%
Androgen receptor binding	+	0.7637	76.37%
Thyroid receptor binding	+	0.7447	74.47%
Glucocorticoid receptor binding	+	0.7348	73.48%
Aromatase binding	+	0.7931	79.31%
PPAR gamma	+	0.6403	64.03%
Honey bee toxicity	-	0.7076	70.76%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9890	98.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.86%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.85%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.79%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.17%	96.61%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.80%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	89.30%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.73%	85.14%
CHEMBL1871	P10275	Androgen Receptor	87.90%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.17%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.90%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.42%	97.09%
CHEMBL4208	P20618	Proteasome component C5	84.39%	90.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL5028	O14672	ADAM10	80.57%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682069
• LOTUS: LTS0126108
• wikiData: Q105326070