Oblongolide Y

Details

• Internal ID: 025e9aeb-55c7-4c4c-a0d5-b47a7f94d7d1
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 1-[(1R,3aR,5aS,7R,9aR,9bS)-1-methoxy-7,9b-dimethyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-yl]ethanone
• InChI: InChI=1S/C17H26O3/c1-11-5-8-15-13(9-11)6-7-14-10-20-17(19-4,12(2)18)16(14,15)3/h6-7,11,13-15H,5,8-10H2,1-4H3/t11-,13-,14+,15-,16-,17+/m1/s1
• InChI Key: WPHPTEHUVDWFIT-OOSGDVBISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₃
• Molecular Weight: 278.40 g/mol
• Exact Mass: 278.18819469 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.19
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7669	76.69%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6609	66.09%
OATP2B1 inhibitior	-	0.8581	85.81%
OATP1B1 inhibitior	+	0.8938	89.38%
OATP1B3 inhibitior	+	0.9675	96.75%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	-	0.6908	69.08%
P-glycoprotein inhibitior	-	0.8761	87.61%
P-glycoprotein substrate	-	0.8022	80.22%
CYP3A4 substrate	+	0.6613	66.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8371	83.71%
CYP3A4 inhibition	-	0.7092	70.92%
CYP2C9 inhibition	-	0.7604	76.04%
CYP2C19 inhibition	-	0.6241	62.41%
CYP2D6 inhibition	-	0.9187	91.87%
CYP1A2 inhibition	-	0.7017	70.17%
CYP2C8 inhibition	-	0.6152	61.52%
CYP inhibitory promiscuity	-	0.7164	71.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5502	55.02%
Eye corrosion	-	0.9816	98.16%
Eye irritation	-	0.9842	98.42%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.9583	95.83%
Ames mutagenesis	-	0.5491	54.91%
Human Ether-a-go-go-Related Gene inhibition	-	0.4590	45.90%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	-	0.8067	80.67%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	III	0.5150	51.50%
Estrogen receptor binding	+	0.6957	69.57%
Androgen receptor binding	+	0.5488	54.88%
Thyroid receptor binding	+	0.5510	55.10%
Glucocorticoid receptor binding	-	0.5104	51.04%
Aromatase binding	-	0.6714	67.14%
PPAR gamma	-	0.5972	59.72%
Honey bee toxicity	-	0.7014	70.14%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5845	58.45%
Fish aquatic toxicity	+	0.9884	98.84%

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	97.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.09%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.35%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	89.22%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.14%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.21%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.66%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.66%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.58%	92.94%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.86%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.57%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583971
• LOTUS: LTS0030245
• wikiData: Q75069998