Ustusorane D

Details

• Internal ID: 21029149-b75f-4eee-8186-1e6260b988a1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (7R,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo[3,2-h]isochromen-3-one
• InChI: InChI=1S/C16H20O4/c1-8(2)14-13(17)11-6-5-10-7-9(3)19-16(18-4)12(10)15(11)20-14/h5-6,8-9,14,16H,7H2,1-4H3/t9-,14?,16+/m1/s1
• InChI Key: OOXIYCFKVAWYJC-AVOZYFBZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₄
• Molecular Weight: 276.33 g/mol
• Exact Mass: 276.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

• RefChem:193412
• (7R,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo(3,2-h)isochromen-3-one
• (7S,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-furo(3,2-h)isochromen-3-one
• CHEMBL1078205
• CHEBI:212715
• (7R,9S)-9-methoxy-7-methyl-2-propan-2-yl-7,9-dihydro-6H-uro[3,2-h]isochromen-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9863	98.63%
Caco-2	+	0.7030	70.30%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6776	67.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8856	88.56%
OATP1B3 inhibitior	+	0.9535	95.35%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8707	87.07%
P-glycoprotein inhibitior	-	0.7850	78.50%
P-glycoprotein substrate	-	0.6438	64.38%
CYP3A4 substrate	+	0.5556	55.56%
CYP2C9 substrate	-	0.6040	60.40%
CYP2D6 substrate	-	0.7730	77.30%
CYP3A4 inhibition	-	0.6008	60.08%
CYP2C9 inhibition	-	0.7794	77.94%
CYP2C19 inhibition	+	0.7319	73.19%
CYP2D6 inhibition	-	0.5702	57.02%
CYP1A2 inhibition	+	0.8281	82.81%
CYP2C8 inhibition	-	0.9259	92.59%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3585	35.85%
Eye corrosion	-	0.9731	97.31%
Eye irritation	-	0.5511	55.11%
Skin irritation	-	0.8296	82.96%
Skin corrosion	-	0.9708	97.08%
Ames mutagenesis	+	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5635	56.35%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5071	50.71%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6503	65.03%
Acute Oral Toxicity (c)	III	0.4643	46.43%
Estrogen receptor binding	+	0.6317	63.17%
Androgen receptor binding	+	0.6126	61.26%
Thyroid receptor binding	-	0.5607	56.07%
Glucocorticoid receptor binding	+	0.5558	55.58%
Aromatase binding	-	0.5267	52.67%
PPAR gamma	+	0.6372	63.72%
Honey bee toxicity	-	0.7620	76.20%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.9204	92.04%

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	95.41%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	95.26%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL1907	P15144	Aminopeptidase N	91.36%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.34%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.22%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.46%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.26%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.87%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.49%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.26%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44557647
• LOTUS: LTS0215862
• wikiData: Q105195761