Fusaspirol B

Details

• Internal ID: c981ba30-2da2-4c1c-9446-f8c0a753cbf8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: [(4R,5R,6R,7S,10R)-4,6-dihydroxy-3-methylidene-1-oxo-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-7-yl] acetate
• InChI: InChI=1S/C17H20O6/c1-4-5-6-7-12-8-9-13(23-11(3)18)15(20)17(12)14(19)10(2)22-16(17)21/h4-9,12-15,19-20H,2H2,1,3H3/b5-4+,7-6+/t12-,13+,14+,15+,17+/m1/s1
• InChI Key: QDKWUNFAPAGADH-FWBHNOMLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₆
• Molecular Weight: 320.30 g/mol
• Exact Mass: 320.12598835 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.02
• H-Bond Acceptor: 6
• 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	+	0.8624	86.24%
Caco-2	-	0.6573	65.73%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6617	66.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8676	86.76%
OATP1B3 inhibitior	+	0.9246	92.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6282	62.82%
P-glycoprotein inhibitior	-	0.7864	78.64%
P-glycoprotein substrate	-	0.7896	78.96%
CYP3A4 substrate	+	0.6127	61.27%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8845	88.45%
CYP3A4 inhibition	-	0.8109	81.09%
CYP2C9 inhibition	-	0.9203	92.03%
CYP2C19 inhibition	-	0.8873	88.73%
CYP2D6 inhibition	-	0.9540	95.40%
CYP1A2 inhibition	-	0.9045	90.45%
CYP2C8 inhibition	-	0.8041	80.41%
CYP inhibitory promiscuity	-	0.8047	80.47%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.4867	48.67%
Eye corrosion	-	0.9499	94.99%
Eye irritation	-	0.9296	92.96%
Skin irritation	-	0.5937	59.37%
Skin corrosion	-	0.8807	88.07%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7623	76.23%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6555	65.55%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.7322	73.22%
Acute Oral Toxicity (c)	III	0.4986	49.86%
Estrogen receptor binding	+	0.7268	72.68%
Androgen receptor binding	-	0.5245	52.45%
Thyroid receptor binding	+	0.5880	58.80%
Glucocorticoid receptor binding	-	0.5691	56.91%
Aromatase binding	-	0.5950	59.50%
PPAR gamma	+	0.6839	68.39%
Honey bee toxicity	-	0.7071	70.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9460	94.60%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.10%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.13%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.31%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.08%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.03%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.72%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.69%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.74%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.53%	96.77%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682192
• LOTUS: LTS0026517
• wikiData: Q105218851