Oblongolide M

Details

• Internal ID: e3cb919c-5f66-40b3-bfc7-3ac1fd34a9e5
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: [(1R,3aS,5aR,7S,9aS,9bR)-1-acetyl-1-hydroxy-9b-methyl-3,3a,5a,6,7,8,9,9a-octahydrobenzo[e][2]benzofuran-7-yl]methyl acetate
• InChI: InChI=1S/C18H26O5/c1-11(19)18(21)17(3)15(10-23-18)6-5-14-8-13(4-7-16(14)17)9-22-12(2)20/h5-6,13-16,21H,4,7-10H2,1-3H3/t13-,14-,15+,16-,17-,18-/m0/s1
• InChI Key: ALEQYCIAROKCCP-PCCRXHMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₅
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.17802393 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.08
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9648	96.48%
Caco-2	-	0.5548	55.48%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8474	84.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8983	89.83%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	+	0.7465	74.65%
P-glycoprotein inhibitior	-	0.7600	76.00%
P-glycoprotein substrate	-	0.7982	79.82%
CYP3A4 substrate	+	0.6571	65.71%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	-	0.6715	67.15%
CYP2C9 inhibition	-	0.6980	69.80%
CYP2C19 inhibition	-	0.6572	65.72%
CYP2D6 inhibition	-	0.9352	93.52%
CYP1A2 inhibition	-	0.7863	78.63%
CYP2C8 inhibition	+	0.4663	46.63%
CYP inhibitory promiscuity	-	0.7661	76.61%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6281	62.81%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9878	98.78%
Skin irritation	-	0.6324	63.24%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	+	0.5463	54.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.4912	49.12%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.6172	61.72%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5735	57.35%
Acute Oral Toxicity (c)	III	0.5620	56.20%
Estrogen receptor binding	+	0.8569	85.69%
Androgen receptor binding	+	0.5491	54.91%
Thyroid receptor binding	+	0.5366	53.66%
Glucocorticoid receptor binding	+	0.6355	63.55%
Aromatase binding	+	0.5875	58.75%
PPAR gamma	-	0.7059	70.59%
Honey bee toxicity	-	0.7840	78.40%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5945	59.45%
Fish aquatic toxicity	+	0.9907	99.07%

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	98.42%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.19%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.14%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.00%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.36%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.29%	91.11%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.28%	89.05%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.48%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.42%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.08%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.37%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.03%	93.04%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.84%	100.00%
CHEMBL1871	P10275	Androgen Receptor	81.74%	96.43%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.02%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.69%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11544313
• LOTUS: LTS0143841
• wikiData: Q104914052