Izmirine

Details

• Internal ID: 60e74083-3001-453f-b3d4-80a1f569af39
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: (2Z,10E)-10-hydroxy-8-methoxy-17-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.04,9.015,19]henicosa-1(14),2,7,10,15(19),20-hexaen-6-one
• InChI: InChI=1S/C20H21NO5/c1-11-25-17-6-5-12-3-4-13-7-14(22)8-18(24-2)19(13)16(23)10-21-9-15(12)20(17)26-11/h3-6,8,10-11,13,19,21,23H,7,9H2,1-2H3/b4-3-,16-10+
• InChI Key: SPOGIZLQHQHSKI-IEZDCIAISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁NO₅
• Molecular Weight: 355.40 g/mol
• Exact Mass: 355.14197277 g/mol
• Topological Polar Surface Area (TPSA): 77.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 3.06
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 89117-94-2
• Benzo(e)-1,3-dioxolo(4,5-l)(2)benzazecin-12(5H)-one, 4,6,7,13-tetrahydro-9-hydroxy-10-methoxy-5-methyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9332	93.32%
Caco-2	+	0.6673	66.73%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6235	62.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8794	87.94%
OATP1B3 inhibitior	+	0.9396	93.96%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7003	70.03%
P-glycoprotein inhibitior	+	0.6092	60.92%
P-glycoprotein substrate	+	0.5172	51.72%
CYP3A4 substrate	+	0.6223	62.23%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.8386	83.86%
CYP2C9 inhibition	-	0.6953	69.53%
CYP2C19 inhibition	-	0.6199	61.99%
CYP2D6 inhibition	-	0.7489	74.89%
CYP1A2 inhibition	-	0.5436	54.36%
CYP2C8 inhibition	+	0.4724	47.24%
CYP inhibitory promiscuity	+	0.5459	54.59%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.4876	48.76%
Eye corrosion	-	0.9854	98.54%
Eye irritation	-	0.9756	97.56%
Skin irritation	-	0.7948	79.48%
Skin corrosion	-	0.9389	93.89%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6012	60.12%
skin sensitisation	-	0.7686	76.86%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8444	84.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.6137	61.37%
Acute Oral Toxicity (c)	III	0.4978	49.78%
Estrogen receptor binding	+	0.8690	86.90%
Androgen receptor binding	+	0.7921	79.21%
Thyroid receptor binding	+	0.5332	53.32%
Glucocorticoid receptor binding	+	0.7627	76.27%
Aromatase binding	+	0.5761	57.61%
PPAR gamma	+	0.7181	71.81%
Honey bee toxicity	-	0.8341	83.41%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	-	0.4412	44.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.03%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.99%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.16%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.68%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.97%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.01%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.22%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.51%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.05%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.83%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.08%	86.33%

Plants that contains it

• Fumaria parviflora

Cross-Links

• PubChem: 6442966
• LOTUS: LTS0162136
• wikiData: Q105257495