2-Deoxy-4Alpha-Hydroxyoblongolide X

Details

• Internal ID: 6c6bb586-1ff3-4f8a-b407-6472f9c8767b
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (2R,4R,4aR,6aS,8R,10aR,10bS)-4-hydroxy-2-(hydroxymethyl)-8,10b-dimethyl-4,4a,6a,7,8,9,10,10a-octahydrobenzo[f]isochromen-1-one
• InChI: InChI=1S/C16H24O4/c1-9-3-5-11-10(7-9)4-6-12-15(19)20-13(8-17)14(18)16(11,12)2/h4,6,9-13,15,17,19H,3,5,7-8H2,1-2H3/t9-,10-,11-,12+,13-,15-,16+/m1/s1
• InChI Key: QMIGWDIULBNXKA-UAJJHBLQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₄
• Molecular Weight: 280.36 g/mol
• Exact Mass: 280.16745924 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.51
• 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	+	0.8768	87.68%
Caco-2	+	0.5685	56.85%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.7062	70.62%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.8232	82.32%
OATP1B3 inhibitior	+	0.9289	92.89%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.6817	68.17%
BSEP inhibitior	-	0.9201	92.01%
P-glycoprotein inhibitior	-	0.9375	93.75%
P-glycoprotein substrate	-	0.8125	81.25%
CYP3A4 substrate	+	0.6150	61.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.7879	78.79%
CYP2C9 inhibition	-	0.9540	95.40%
CYP2C19 inhibition	-	0.9294	92.94%
CYP2D6 inhibition	-	0.9589	95.89%
CYP1A2 inhibition	-	0.7035	70.35%
CYP2C8 inhibition	-	0.8850	88.50%
CYP inhibitory promiscuity	-	0.9184	91.84%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6866	68.66%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9835	98.35%
Skin irritation	-	0.5838	58.38%
Skin corrosion	-	0.9539	95.39%
Ames mutagenesis	-	0.7644	76.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.5825	58.25%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5975	59.75%
skin sensitisation	-	0.9112	91.12%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4890	48.90%
Acute Oral Toxicity (c)	III	0.6185	61.85%
Estrogen receptor binding	-	0.6341	63.41%
Androgen receptor binding	+	0.5211	52.11%
Thyroid receptor binding	+	0.5518	55.18%
Glucocorticoid receptor binding	-	0.5550	55.50%
Aromatase binding	-	0.6328	63.28%
PPAR gamma	-	0.7283	72.83%
Honey bee toxicity	-	0.8920	89.20%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9317	93.17%

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	97.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.37%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.30%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.73%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	84.16%	98.46%
CHEMBL226	P30542	Adenosine A1 receptor	82.22%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.99%	97.25%
CHEMBL1871	P10275	Androgen Receptor	81.18%	96.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.82%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.70%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.59%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583740
• LOTUS: LTS0199259
• wikiData: Q75066923