Fuzanin H

Details

• Internal ID: 1eefb560-685f-4fea-ab61-0c91fe5500c8
• Taxonomy: Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones
• IUPAC Name: (1R,6R,8aS)-6-hydroxy-8-methyl-1-[(E)-5-oxohex-1-enyl]-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• InChI: InChI=1S/C14H19NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,11-13,17H,3,5,8H2,1-2H3/b6-4+/t11-,12-,13+/m1/s1
• InChI Key: ZILGLZUBAGLAQS-HVDMKVIGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₄
• Molecular Weight: 265.30 g/mol
• Exact Mass: 265.13140809 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: -0.10
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9588	95.88%
Caco-2	+	0.7127	71.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5234	52.34%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.8642	86.42%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6892	68.92%
P-glycoprotein inhibitior	-	0.9309	93.09%
P-glycoprotein substrate	-	0.6896	68.96%
CYP3A4 substrate	+	0.5361	53.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7677	76.77%
CYP3A4 inhibition	-	0.8317	83.17%
CYP2C9 inhibition	-	0.8730	87.30%
CYP2C19 inhibition	-	0.8085	80.85%
CYP2D6 inhibition	-	0.9002	90.02%
CYP1A2 inhibition	-	0.6766	67.66%
CYP2C8 inhibition	-	0.9359	93.59%
CYP inhibitory promiscuity	-	0.9568	95.68%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5486	54.86%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9449	94.49%
Skin irritation	-	0.7412	74.12%
Skin corrosion	-	0.8958	89.58%
Ames mutagenesis	+	0.5476	54.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.6585	65.85%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8480	84.80%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8138	81.38%
Acute Oral Toxicity (c)	III	0.6638	66.38%
Estrogen receptor binding	-	0.5788	57.88%
Androgen receptor binding	-	0.7078	70.78%
Thyroid receptor binding	-	0.6883	68.83%
Glucocorticoid receptor binding	-	0.7320	73.20%
Aromatase binding	-	0.8795	87.95%
PPAR gamma	-	0.6463	64.63%
Honey bee toxicity	-	0.9352	93.52%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6657	66.57%

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	90.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.17%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.78%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.45%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.17%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46868062
• LOTUS: LTS0230865
• wikiData: Q77499889