Oblongolide R

Details

• Internal ID: a9970b2e-fdee-4376-aaa8-0d75351c5c25
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3aS,4R,5R,5aS,7S,9aS,9bR)-4,5-dihydroxy-7,9b-dimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydrobenzo[g][2]benzofuran-1-one
• InChI: InChI=1S/C14H22O4/c1-7-3-4-9-8(5-7)11(15)12(16)10-6-18-13(17)14(9,10)2/h7-12,15-16H,3-6H2,1-2H3/t7-,8-,9-,10-,11+,12+,14+/m0/s1
• InChI Key: CYNSAKOVOVPYST-OMSSDGIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₄
• Molecular Weight: 254.32 g/mol
• Exact Mass: 254.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 0.95
• 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	+	0.9417	94.17%
Caco-2	+	0.5765	57.65%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7903	79.03%
OATP2B1 inhibitior	-	0.8506	85.06%
OATP1B1 inhibitior	+	0.9291	92.91%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.8832	88.32%
P-glycoprotein inhibitior	-	0.9464	94.64%
P-glycoprotein substrate	-	0.8511	85.11%
CYP3A4 substrate	+	0.6000	60.00%
CYP2C9 substrate	-	0.7830	78.30%
CYP2D6 substrate	-	0.7882	78.82%
CYP3A4 inhibition	-	0.7455	74.55%
CYP2C9 inhibition	-	0.8108	81.08%
CYP2C19 inhibition	-	0.8281	82.81%
CYP2D6 inhibition	-	0.9456	94.56%
CYP1A2 inhibition	-	0.6537	65.37%
CYP2C8 inhibition	-	0.9115	91.15%
CYP inhibitory promiscuity	-	0.9484	94.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6061	60.61%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.9539	95.39%
Skin irritation	-	0.6054	60.54%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7782	77.82%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6302	63.02%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6170	61.70%
Acute Oral Toxicity (c)	III	0.4588	45.88%
Estrogen receptor binding	+	0.5551	55.51%
Androgen receptor binding	-	0.5054	50.54%
Thyroid receptor binding	+	0.5198	51.98%
Glucocorticoid receptor binding	-	0.4948	49.48%
Aromatase binding	-	0.6443	64.43%
PPAR gamma	-	0.7452	74.52%
Honey bee toxicity	-	0.8661	86.61%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9863	98.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.81%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.32%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.66%	97.25%
CHEMBL1871	P10275	Androgen Receptor	88.59%	96.43%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.09%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.96%	89.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.61%	98.46%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	82.16%	94.80%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.69%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.34%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44471973
• LOTUS: LTS0147629
• wikiData: Q77520491