Fusaspirol D

Details

• Internal ID: e834781d-3ba1-43f3-9c0c-7a1f1303f7ad
• Taxonomy: Organoheterocyclic compounds > Tetrahydrofurans
• IUPAC Name: (4R,5R,6R,7R,10R)-4,6,7-trihydroxy-3-methylidene-10-[(1E,3E)-penta-1,3-dienyl]-2-oxaspiro[4.5]dec-8-en-1-one
• InChI: InChI=1S/C15H18O5/c1-3-4-5-6-10-7-8-11(16)13(18)15(10)12(17)9(2)20-14(15)19/h3-8,10-13,16-18H,2H2,1H3/b4-3+,6-5+/t10-,11-,12+,13+,15+/m1/s1
• InChI Key: JGBMHPUTTBOQCU-IHGGTNIXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8648	86.48%
Caco-2	-	0.6681	66.81%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5588	55.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8301	83.01%
P-glycoprotein inhibitior	-	0.9217	92.17%
P-glycoprotein substrate	-	0.8570	85.70%
CYP3A4 substrate	+	0.5341	53.41%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8522	85.22%
CYP3A4 inhibition	-	0.8456	84.56%
CYP2C9 inhibition	-	0.9359	93.59%
CYP2C19 inhibition	-	0.8903	89.03%
CYP2D6 inhibition	-	0.9632	96.32%
CYP1A2 inhibition	-	0.8330	83.30%
CYP2C8 inhibition	-	0.9060	90.60%
CYP inhibitory promiscuity	-	0.8605	86.05%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5129	51.29%
Eye corrosion	-	0.9484	94.84%
Eye irritation	-	0.8605	86.05%
Skin irritation	+	0.5070	50.70%
Skin corrosion	-	0.8205	82.05%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8523	85.23%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.6589	65.89%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5715	57.15%
Acute Oral Toxicity (c)	III	0.4709	47.09%
Estrogen receptor binding	-	0.4911	49.11%
Androgen receptor binding	-	0.5581	55.81%
Thyroid receptor binding	+	0.5692	56.92%
Glucocorticoid receptor binding	+	0.5424	54.24%
Aromatase binding	-	0.5807	58.07%
PPAR gamma	+	0.7503	75.03%
Honey bee toxicity	-	0.8438	84.38%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.9058	90.58%

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	90.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.33%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.32%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.29%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.14%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.53%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.00%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682194
• LOTUS: LTS0113779
• wikiData: Q105127183