11,14-Dihydroxy-4,6,8,10-tetramethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione

Details

• Internal ID: e0e468e5-63e4-41a8-b520-bcb50a6cafab
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 11,14-dihydroxy-4,6,8,10-tetramethyl-17-oxa-2-azatricyclo[7.6.2.012,16]heptadeca-1(15),7,12(16),13-tetraene-3,5-dione
• InChI: InChI=1S/C19H23NO5/c1-8-5-9(2)17-10(3)16(23)13-6-12(21)7-14(18(13)25-17)20-19(24)11(4)15(8)22/h5-8,10-11,16-17,21,23H,1-4H3,(H,20,24)
• InChI Key: SVJWUMRBXYLBIX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₅
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.15762283 g/mol
• Topological Polar Surface Area (TPSA): 95.90 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 2.56
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9689	96.89%
Caco-2	-	0.5264	52.64%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5286	52.86%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7066	70.66%
P-glycoprotein inhibitior	-	0.6961	69.61%
P-glycoprotein substrate	-	0.6125	61.25%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.5992	59.92%
CYP2D6 substrate	-	0.7919	79.19%
CYP3A4 inhibition	-	0.7903	79.03%
CYP2C9 inhibition	-	0.6164	61.64%
CYP2C19 inhibition	-	0.6805	68.05%
CYP2D6 inhibition	-	0.9026	90.26%
CYP1A2 inhibition	-	0.5841	58.41%
CYP2C8 inhibition	+	0.5560	55.60%
CYP inhibitory promiscuity	-	0.6489	64.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9018	90.18%
Carcinogenicity (trinary)	Non-required	0.5012	50.12%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.9716	97.16%
Skin irritation	-	0.8237	82.37%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5056	50.56%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8678	86.78%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5815	58.15%
Acute Oral Toxicity (c)	III	0.6386	63.86%
Estrogen receptor binding	+	0.6456	64.56%
Androgen receptor binding	+	0.6744	67.44%
Thyroid receptor binding	-	0.4933	49.33%
Glucocorticoid receptor binding	+	0.6738	67.38%
Aromatase binding	-	0.6212	62.12%
PPAR gamma	+	0.5460	54.60%
Honey bee toxicity	-	0.8642	86.42%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7801	78.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	91.88%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.49%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.88%	93.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.85%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.48%	86.33%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.61%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.32%	94.75%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.04%	93.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.30%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162938519
• LOTUS: LTS0185448
• wikiData: Q104197700