Irlactin J

Details

• Internal ID: b1c9b711-71a3-4b97-823c-12c161b9f335
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,6S,6aS,9aR)-1-hydroxy-6,8,8-trimethyl-1,4,5,6,6a,7,9,9a-octahydroazuleno[4,5-c]furan-3-one
• InChI: InChI=1S/C15H22O3/c1-8-4-5-9-12(14(17)18-13(9)16)11-7-15(2,3)6-10(8)11/h8,10-11,14,17H,4-7H2,1-3H3/t8-,10-,11+,14-/m0/s1
• InChI Key: GUNCMJRPHLTLMA-CBRVECNMSA-N
• Popularity: 2 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: 3.00
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8651	86.51%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5077	50.77%
OATP2B1 inhibitior	-	0.8535	85.35%
OATP1B1 inhibitior	+	0.9289	92.89%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	+	0.5250	52.50%
BSEP inhibitior	-	0.9194	91.94%
P-glycoprotein inhibitior	-	0.8858	88.58%
P-glycoprotein substrate	-	0.8945	89.45%
CYP3A4 substrate	+	0.5782	57.82%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8755	87.55%
CYP3A4 inhibition	-	0.9125	91.25%
CYP2C9 inhibition	-	0.6158	61.58%
CYP2C19 inhibition	-	0.6184	61.84%
CYP2D6 inhibition	-	0.9157	91.57%
CYP1A2 inhibition	+	0.6877	68.77%
CYP2C8 inhibition	-	0.8809	88.09%
CYP inhibitory promiscuity	-	0.9110	91.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5523	55.23%
Eye corrosion	-	0.9466	94.66%
Eye irritation	-	0.5378	53.78%
Skin irritation	+	0.4906	49.06%
Skin corrosion	-	0.9240	92.40%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5710	57.10%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.6146	61.46%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	-	0.5556	55.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6153	61.53%
Acute Oral Toxicity (c)	III	0.5500	55.00%
Estrogen receptor binding	-	0.6365	63.65%
Androgen receptor binding	+	0.5394	53.94%
Thyroid receptor binding	+	0.6355	63.55%
Glucocorticoid receptor binding	-	0.4886	48.86%
Aromatase binding	-	0.8584	85.84%
PPAR gamma	-	0.6713	67.13%
Honey bee toxicity	-	0.8917	89.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.94%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.43%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.18%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.41%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.78%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.32%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.27%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.97%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.70%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684320
• LOTUS: LTS0109719
• wikiData: Q105020295