10-hydroxy-11-[(E)-prop-1-enyl]-3,5,12-trioxa-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-trien-9-one

Details

• Internal ID: 09502ac8-58b1-4360-b003-976fda89181c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 10-hydroxy-11-[(E)-prop-1-enyl]-3,5,12-trioxa-7-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),10-trien-9-one
• InChI: InChI=1S/C11H9NO5/c1-2-3-5-7(13)8(14)6-9(17-5)10-11(12-6)16-4-15-10/h2-3,12-13H,4H2,1H3/b3-2+
• InChI Key: CYHGDBJCXMTRFL-NSCUHMNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₉NO₅
• Molecular Weight: 235.19 g/mol
• Exact Mass: 235.04807239 g/mol
• Topological Polar Surface Area (TPSA): 80.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.59
• H-Bond Acceptor: 5
• 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	+	0.9122	91.22%
Caco-2	-	0.7821	78.21%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5707	57.07%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8931	89.31%
OATP1B3 inhibitior	+	0.9490	94.90%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8148	81.48%
P-glycoprotein inhibitior	-	0.8794	87.94%
P-glycoprotein substrate	-	0.7464	74.64%
CYP3A4 substrate	-	0.5166	51.66%
CYP2C9 substrate	-	0.8099	80.99%
CYP2D6 substrate	-	0.8519	85.19%
CYP3A4 inhibition	-	0.7486	74.86%
CYP2C9 inhibition	-	0.8205	82.05%
CYP2C19 inhibition	-	0.7067	70.67%
CYP2D6 inhibition	-	0.9134	91.34%
CYP1A2 inhibition	-	0.5078	50.78%
CYP2C8 inhibition	-	0.8804	88.04%
CYP inhibitory promiscuity	-	0.6724	67.24%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6410	64.10%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.5260	52.60%
Skin irritation	-	0.7870	78.70%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7984	79.84%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8055	80.55%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6033	60.33%
Acute Oral Toxicity (c)	III	0.5800	58.00%
Estrogen receptor binding	+	0.5976	59.76%
Androgen receptor binding	+	0.5256	52.56%
Thyroid receptor binding	-	0.6627	66.27%
Glucocorticoid receptor binding	+	0.6402	64.02%
Aromatase binding	+	0.5770	57.70%
PPAR gamma	+	0.5943	59.43%
Honey bee toxicity	-	0.8847	88.47%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	-	0.4015	40.15%

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	98.30%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.65%	89.34%
CHEMBL2581	P07339	Cathepsin D	92.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.30%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.54%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	85.63%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.39%	96.77%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.15%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11368333
• LOTUS: LTS0090959
• wikiData: Q104972300