Oblongolide F

Details

• Internal ID: f762d365-be82-4383-a9d7-4e14a4b54b40
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,5aR,7S,9aS,9bR)-7-(hydroxymethyl)-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C14H20O3/c1-14-11(8-17-13(14)16)4-3-10-6-9(7-15)2-5-12(10)14/h3-4,9-12,15H,2,5-8H2,1H3/t9-,10-,11+,12-,14-/m0/s1
• InChI Key: QJDNAAOBLLNDTH-HNRZYHPDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₃
• Molecular Weight: 236.31 g/mol
• Exact Mass: 236.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.76
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.7689	76.89%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6534	65.34%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.8980	89.80%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9212	92.12%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.7782	77.82%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.8409	84.09%
CYP3A4 substrate	+	0.5850	58.50%
CYP2C9 substrate	-	0.8111	81.11%
CYP2D6 substrate	-	0.8198	81.98%
CYP3A4 inhibition	-	0.7962	79.62%
CYP2C9 inhibition	-	0.7617	76.17%
CYP2C19 inhibition	-	0.6115	61.15%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.7949	79.49%
CYP2C8 inhibition	-	0.8567	85.67%
CYP inhibitory promiscuity	-	0.8677	86.77%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5754	57.54%
Eye corrosion	-	0.9663	96.63%
Eye irritation	-	0.9582	95.82%
Skin irritation	-	0.7008	70.08%
Skin corrosion	-	0.9452	94.52%
Ames mutagenesis	-	0.6070	60.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5895	58.95%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5737	57.37%
skin sensitisation	-	0.8295	82.95%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6698	66.98%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6599	65.99%
Thyroid receptor binding	-	0.5685	56.85%
Glucocorticoid receptor binding	-	0.6228	62.28%
Aromatase binding	-	0.5865	58.65%
PPAR gamma	-	0.5527	55.27%
Honey bee toxicity	-	0.8798	87.98%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9828	98.28%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.88%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.87%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.00%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.56%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.01%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.80%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.18%	98.95%
CHEMBL1871	P10275	Androgen Receptor	83.09%	96.43%
CHEMBL226	P30542	Adenosine A1 receptor	82.36%	95.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.17%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11593873
• LOTUS: LTS0201894
• wikiData: Q105222574