Fuzanin F

Details

• Internal ID: aeb39ce4-8e97-474f-a0c1-29c1f9861d70
• Taxonomy: Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones
• IUPAC Name: (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• InChI: InChI=1S/C14H21NO4/c1-9-7-11(17)8-15-13(9)12(19-14(15)18)6-4-3-5-10(2)16/h4,6-7,10-13,16-17H,3,5,8H2,1-2H3/b6-4+/t10-,11-,12-,13+/m1/s1
• InChI Key: UHIQJXLTBHADDM-BQGVYOIKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₁NO₄
• Molecular Weight: 267.32 g/mol
• Exact Mass: 267.14705815 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 1.21
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEBI:201154
• (1R,6R,8aS)-6-hydroxy-1-[(E,5R)-5-hydroxyhex-1-enyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9680	96.80%
Caco-2	+	0.7362	73.62%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5236	52.36%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8689	86.89%
OATP1B3 inhibitior	+	0.9417	94.17%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7040	70.40%
P-glycoprotein inhibitior	-	0.9468	94.68%
P-glycoprotein substrate	-	0.7041	70.41%
CYP3A4 substrate	+	0.5373	53.73%
CYP2C9 substrate	-	0.6095	60.95%
CYP2D6 substrate	-	0.6914	69.14%
CYP3A4 inhibition	-	0.7730	77.30%
CYP2C9 inhibition	-	0.8869	88.69%
CYP2C19 inhibition	-	0.8291	82.91%
CYP2D6 inhibition	-	0.8859	88.59%
CYP1A2 inhibition	-	0.7247	72.47%
CYP2C8 inhibition	-	0.9621	96.21%
CYP inhibitory promiscuity	-	0.9264	92.64%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5668	56.68%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.9738	97.38%
Skin irritation	-	0.7518	75.18%
Skin corrosion	-	0.9096	90.96%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6605	66.05%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6429	64.29%
skin sensitisation	-	0.8402	84.02%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.8753	87.53%
Acute Oral Toxicity (c)	III	0.6147	61.47%
Estrogen receptor binding	-	0.5186	51.86%
Androgen receptor binding	-	0.6432	64.32%
Thyroid receptor binding	-	0.6132	61.32%
Glucocorticoid receptor binding	-	0.4784	47.84%
Aromatase binding	-	0.8651	86.51%
PPAR gamma	-	0.5164	51.64%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	-	0.3695	36.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.49%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.57%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.71%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.01%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.11%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.34%	99.23%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.11%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46868060
• LOTUS: LTS0114791
• wikiData: Q77281423