Oblongolide N

Details

• Internal ID: 78989a05-4d15-4541-9c7a-8c5a1ec177ac
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aR,5aR,7R,8R,9aS,9bR)-3a,8-dihydroxy-7,9b-dimethyl-5a,6,7,8,9,9a-hexahydro-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC1CC2C=CC3(COC(=O)C3(C2CC1O)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H]2C=C[C@@]3(COC(=O)[C@@]3([C@H]2C[C@H]1O)C)O
• InChI: InChI=1S/C14H20O4/c1-8-5-9-3-4-14(17)7-18-12(16)13(14,2)10(9)6-11(8)15/h3-4,8-11,15,17H,5-7H2,1-2H3/t8-,9+,10+,11-,13+,14+/m1/s1
• InChI Key: JERURDSCJJKNSY-BYYLKJONSA-N
• Popularity: 0 references 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: 0.80
• Atomic LogP (AlogP): 0.87
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9872	98.72%
Caco-2	+	0.6614	66.14%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7314	73.14%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9246	92.46%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.8503	85.03%
P-glycoprotein inhibitior	-	0.9739	97.39%
P-glycoprotein substrate	-	0.7673	76.73%
CYP3A4 substrate	+	0.5852	58.52%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8297	82.97%
CYP3A4 inhibition	-	0.7775	77.75%
CYP2C9 inhibition	-	0.9228	92.28%
CYP2C19 inhibition	-	0.9134	91.34%
CYP2D6 inhibition	-	0.9590	95.90%
CYP1A2 inhibition	-	0.8402	84.02%
CYP2C8 inhibition	-	0.9089	90.89%
CYP inhibitory promiscuity	-	0.9365	93.65%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.5241	52.41%
Eye corrosion	-	0.9919	99.19%
Eye irritation	-	0.9800	98.00%
Skin irritation	-	0.5427	54.27%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6454	64.54%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.7390	73.90%
skin sensitisation	-	0.8741	87.41%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	+	0.6491	64.91%
Acute Oral Toxicity (c)	I	0.3783	37.83%
Estrogen receptor binding	-	0.5628	56.28%
Androgen receptor binding	+	0.5350	53.50%
Thyroid receptor binding	+	0.5148	51.48%
Glucocorticoid receptor binding	+	0.5974	59.74%
Aromatase binding	-	0.6147	61.47%
PPAR gamma	-	0.6431	64.31%
Honey bee toxicity	-	0.8627	86.27%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9855	98.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.99%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.74%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.27%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.03%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.20%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.86%	97.09%
CHEMBL2581	P07339	Cathepsin D	87.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.56%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.97%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.84%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.83%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	81.21%	97.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471844
• LOTUS: LTS0252334
• wikiData: Q77565556