Fuzanin A

Details

• Internal ID: 2eaa7a5e-447f-4fb4-9711-e3646ee2daa3
• Taxonomy: Organoheterocyclic compounds > Azolidines > Oxazolidines > Oxazolidinones
• IUPAC Name: (1R,6R,8aS)-6-hydroxy-1-[(1E,3E,5R)-5-hydroxyhexa-1,3-dienyl]-8-methyl-1,5,6,8a-tetrahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
• SMILES (Canonical): CC1=CC(CN2C1C(OC2=O)C=CC=CC(C)O)O
• SMILES (Isomeric): CC1=C[C@H](CN2[C@@H]1[C@H](OC2=O)/C=C/C=C/[C@@H](C)O)O
• 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/h3-7,10-13,16-17H,8H2,1-2H3/b5-3+,6-4+/t10-,11-,12-,13+/m1/s1
• InChI Key: BESRALYTNWDJSD-YWJDAEFFSA-N
• Popularity: 0 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): 70.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 0.99
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9647	96.47%
Caco-2	+	0.7696	76.96%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5049	50.49%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6508	65.08%
P-glycoprotein inhibitior	-	0.9452	94.52%
P-glycoprotein substrate	-	0.7588	75.88%
CYP3A4 substrate	+	0.5328	53.28%
CYP2C9 substrate	+	0.5783	57.83%
CYP2D6 substrate	-	0.7598	75.98%
CYP3A4 inhibition	-	0.9231	92.31%
CYP2C9 inhibition	-	0.8684	86.84%
CYP2C19 inhibition	-	0.8020	80.20%
CYP2D6 inhibition	-	0.8827	88.27%
CYP1A2 inhibition	-	0.6927	69.27%
CYP2C8 inhibition	-	0.9463	94.63%
CYP inhibitory promiscuity	-	0.9302	93.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5270	52.70%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9699	96.99%
Skin irritation	-	0.7573	75.73%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5962	59.62%
skin sensitisation	-	0.8495	84.95%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.8128	81.28%
Acute Oral Toxicity (c)	III	0.5823	58.23%
Estrogen receptor binding	-	0.6094	60.94%
Androgen receptor binding	-	0.6282	62.82%
Thyroid receptor binding	-	0.6680	66.80%
Glucocorticoid receptor binding	-	0.5703	57.03%
Aromatase binding	-	0.7205	72.05%
PPAR gamma	-	0.5461	54.61%
Honey bee toxicity	-	0.9083	90.83%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6311	63.11%

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	94.48%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.21%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.96%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.84%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.96%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.60%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.16%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	82.12%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.99%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.41%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25178866
• LOTUS: LTS0158827
• wikiData: Q77625283