Oblongolide E

Details

• Internal ID: 15401208-210f-46d6-85b3-56cb5efedb2d
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,5aS,7R,9aR,9bS)-3a-hydroxy-7-(hydroxymethyl)-9b-methyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC12C3CCC(CC3C=CC1(COC2=O)O)CO
• SMILES (Isomeric): C[C@]12[C@@H]3CC[C@H](C[C@H]3C=C[C@]1(COC2=O)O)CO
• InChI: InChI=1S/C14H20O4/c1-13-11-3-2-9(7-15)6-10(11)4-5-14(13,17)8-18-12(13)16/h4-5,9-11,15,17H,2-3,6-8H2,1H3/t9-,10-,11-,13-,14-/m1/s1
• InChI Key: BEWMYGSBKPWECJ-JIFFNSBPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9651	96.51%
Caco-2	+	0.7144	71.44%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7600	76.00%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8965	89.65%
OATP1B3 inhibitior	+	0.9616	96.16%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.7100	71.00%
P-glycoprotein inhibitior	-	0.9656	96.56%
P-glycoprotein substrate	-	0.8074	80.74%
CYP3A4 substrate	+	0.5731	57.31%
CYP2C9 substrate	-	0.7908	79.08%
CYP2D6 substrate	-	0.8428	84.28%
CYP3A4 inhibition	-	0.8913	89.13%
CYP2C9 inhibition	-	0.9251	92.51%
CYP2C19 inhibition	-	0.8553	85.53%
CYP2D6 inhibition	-	0.9561	95.61%
CYP1A2 inhibition	-	0.9024	90.24%
CYP2C8 inhibition	-	0.8168	81.68%
CYP inhibitory promiscuity	-	0.9322	93.22%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5134	51.34%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.9718	97.18%
Skin irritation	-	0.5847	58.47%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6407	64.07%
Human Ether-a-go-go-Related Gene inhibition	-	0.5204	52.04%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.9246	92.46%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7804	78.04%
Acute Oral Toxicity (c)	III	0.4533	45.33%
Estrogen receptor binding	+	0.5740	57.40%
Androgen receptor binding	-	0.5221	52.21%
Thyroid receptor binding	-	0.5223	52.23%
Glucocorticoid receptor binding	-	0.4855	48.55%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5626	56.26%
Honey bee toxicity	-	0.9046	90.46%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.8913	89.13%

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	95.27%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.19%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	89.20%	95.93%
CHEMBL2581	P07339	Cathepsin D	86.73%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.10%	93.04%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.75%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.63%	89.00%
CHEMBL230	P35354	Cyclooxygenase-2	81.22%	89.63%
CHEMBL1871	P10275	Androgen Receptor	81.19%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.14%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587067
• LOTUS: LTS0225259
• wikiData: Q77520696