Irlactin I

Details

• Internal ID: 198b5599-6f6a-41d1-9638-998c10bc0d14
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (4R,6S,6aS,9aR)-4-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
• InChI: InChI=1S/C15H22O3/c1-8-4-12(16)13-11(7-18-14(13)17)10-6-15(2,3)5-9(8)10/h8-10,12,16H,4-7H2,1-3H3/t8-,9-,10+,12+/m0/s1
• InChI Key: IZKVNQYDMBXQFE-UXCLJVHYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.29
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• CHEMBL4646156

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9942	99.42%
Caco-2	+	0.7994	79.94%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6359	63.59%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9367	93.67%
OATP1B3 inhibitior	+	0.9731	97.31%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8497	84.97%
P-glycoprotein inhibitior	-	0.8892	88.92%
P-glycoprotein substrate	-	0.8352	83.52%
CYP3A4 substrate	+	0.5593	55.93%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.9334	93.34%
CYP2C9 inhibition	-	0.7652	76.52%
CYP2C19 inhibition	-	0.7798	77.98%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.6470	64.70%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.9351	93.51%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5193	51.93%
Eye corrosion	-	0.9726	97.26%
Eye irritation	-	0.6652	66.52%
Skin irritation	-	0.5952	59.52%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5990	59.90%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.7091	70.91%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6725	67.25%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	+	0.5917	59.17%
Acute Oral Toxicity (c)	III	0.4929	49.29%
Estrogen receptor binding	+	0.5937	59.37%
Androgen receptor binding	+	0.5939	59.39%
Thyroid receptor binding	-	0.4890	48.90%
Glucocorticoid receptor binding	+	0.5787	57.87%
Aromatase binding	-	0.7568	75.68%
PPAR gamma	-	0.6200	62.00%
Honey bee toxicity	-	0.8522	85.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9617	96.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.93%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.18%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.48%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.13%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.75%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.73%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.94%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.01%	96.77%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	84.49%	95.93%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.89%	91.24%
CHEMBL1951	P21397	Monoamine oxidase A	82.69%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.96%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	81.65%	90.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684319
• LOTUS: LTS0230583
• wikiData: Q105123275