Stellatin (C11)

Details

• Internal ID: 0364129e-3822-44ea-ba59-3d02d4ff3bf7
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 8-hydroxy-7-(hydroxymethyl)-6-methoxy-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C11H12O5/c1-15-8-4-6-2-3-16-11(14)9(6)10(13)7(8)5-12/h4,12-13H,2-3,5H2,1H3
• InChI Key: BIWNDHPZHWCUSL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₅
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.06847348 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• O7Z60GFQ6R
• UNII-O7Z60GFQ6R
• 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-7-(hydroxymethyl)-6-methoxy-
• 1083201-12-0
• Q27285452

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7005	70.05%
Caco-2	+	0.7055	70.55%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7709	77.09%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.8532	85.32%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9376	93.76%
P-glycoprotein inhibitior	-	0.9378	93.78%
P-glycoprotein substrate	-	0.8148	81.48%
CYP3A4 substrate	+	0.5120	51.20%
CYP2C9 substrate	-	0.5590	55.90%
CYP2D6 substrate	-	0.8042	80.42%
CYP3A4 inhibition	-	0.8053	80.53%
CYP2C9 inhibition	-	0.6344	63.44%
CYP2C19 inhibition	-	0.5801	58.01%
CYP2D6 inhibition	-	0.8654	86.54%
CYP1A2 inhibition	-	0.5348	53.48%
CYP2C8 inhibition	-	0.7504	75.04%
CYP inhibitory promiscuity	+	0.5109	51.09%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6713	67.13%
Eye corrosion	-	0.9859	98.59%
Eye irritation	+	0.9243	92.43%
Skin irritation	-	0.8058	80.58%
Skin corrosion	-	0.9578	95.78%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6806	68.06%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	-	0.6039	60.39%
skin sensitisation	-	0.8866	88.66%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6688	66.88%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	+	0.5577	55.77%
Androgen receptor binding	-	0.4844	48.44%
Thyroid receptor binding	-	0.6650	66.50%
Glucocorticoid receptor binding	-	0.5072	50.72%
Aromatase binding	-	0.6456	64.56%
PPAR gamma	+	0.6072	60.72%
Honey bee toxicity	-	0.9243	92.43%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6849	68.49%
Fish aquatic toxicity	-	0.5928	59.28%

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	99.05%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.01%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.18%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.76%	93.99%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	93.32%	98.21%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.86%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.23%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.20%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.58%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.32%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.20%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.89%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25769053
• LOTUS: LTS0264784
• wikiData: Q27285452