Irlactin D

Details

• Internal ID: 0149d4da-9c05-43a8-bef9-1b04a7667290
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3R,3aR,5S,5aR,6S)-5a,8,8-trimethyl-1,3,3a,4,5,6,7,9-octahydrobenzo[e][2]benzofuran-3,5,6-triol
• InChI: InChI=1S/C15H24O4/c1-14(2)5-10-9-7-19-13(18)8(9)4-11(16)15(10,3)12(17)6-14/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12+,13-,15-/m1/s1
• InChI Key: YTTQYRJHYBFJQJ-JDRMZHCHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9855	98.55%
Caco-2	+	0.5899	58.99%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6701	67.01%
OATP2B1 inhibitior	-	0.8498	84.98%
OATP1B1 inhibitior	+	0.9057	90.57%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9120	91.20%
P-glycoprotein inhibitior	-	0.8771	87.71%
P-glycoprotein substrate	-	0.7392	73.92%
CYP3A4 substrate	+	0.5580	55.80%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.7812	78.12%
CYP3A4 inhibition	-	0.8741	87.41%
CYP2C9 inhibition	-	0.8571	85.71%
CYP2C19 inhibition	-	0.8937	89.37%
CYP2D6 inhibition	-	0.9359	93.59%
CYP1A2 inhibition	-	0.8457	84.57%
CYP2C8 inhibition	-	0.8835	88.35%
CYP inhibitory promiscuity	-	0.7877	78.77%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4954	49.54%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.7674	76.74%
Skin irritation	-	0.5872	58.72%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5276	52.76%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8128	81.28%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.4718	47.18%
Acute Oral Toxicity (c)	I	0.4691	46.91%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6397	63.97%
Thyroid receptor binding	+	0.6242	62.42%
Glucocorticoid receptor binding	-	0.5368	53.68%
Aromatase binding	-	0.5939	59.39%
PPAR gamma	-	0.6990	69.90%
Honey bee toxicity	-	0.8915	89.15%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9912	99.12%

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	96.90%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.13%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.07%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.36%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.31%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.99%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL2996	Q05655	Protein kinase C delta	84.43%	97.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.42%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.00%	85.14%
CHEMBL2581	P07339	Cathepsin D	80.12%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102492560
• LOTUS: LTS0186315
• wikiData: Q77373595