Fusidilactone E

Details

• Internal ID: d4884072-78e4-49eb-a94d-dfd9e7012bbd
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds
• IUPAC Name: (2S,3R,4S,4aR,7S,7aS)-2-[(Z)-3,5-dimethylhept-1-enyl]-3,4-dihydroxy-7-methyl-2,3,4,4a,7,7a-hexahydrofuro[3,4-b]pyran-5-one
• InChI: InChI=1S/C17H28O5/c1-5-9(2)8-10(3)6-7-12-14(18)15(19)13-16(22-12)11(4)21-17(13)20/h6-7,9-16,18-19H,5,8H2,1-4H3/b7-6-/t9?,10?,11-,12-,13+,14-,15-,16+/m0/s1
• InChI Key: AUUCDSHFBVTBJU-QOBQZLOASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₅
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.19367399 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.67
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9477	94.77%
Caco-2	-	0.7652	76.52%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4407	44.07%
OATP2B1 inhibitior	-	0.8603	86.03%
OATP1B1 inhibitior	+	0.8495	84.95%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8543	85.43%
P-glycoprotein inhibitior	-	0.8679	86.79%
P-glycoprotein substrate	-	0.6943	69.43%
CYP3A4 substrate	+	0.5063	50.63%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.8506	85.06%
CYP2C9 inhibition	-	0.8417	84.17%
CYP2C19 inhibition	-	0.7611	76.11%
CYP2D6 inhibition	-	0.9356	93.56%
CYP1A2 inhibition	-	0.6515	65.15%
CYP2C8 inhibition	-	0.9394	93.94%
CYP inhibitory promiscuity	-	0.8862	88.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5024	50.24%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.9645	96.45%
Skin irritation	-	0.5693	56.93%
Skin corrosion	-	0.8886	88.86%
Ames mutagenesis	+	0.5063	50.63%
Human Ether-a-go-go-Related Gene inhibition	-	0.6456	64.56%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.7330	73.30%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4707	47.07%
Acute Oral Toxicity (c)	III	0.5077	50.77%
Estrogen receptor binding	-	0.5481	54.81%
Androgen receptor binding	-	0.6349	63.49%
Thyroid receptor binding	+	0.6298	62.98%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6195	61.95%
PPAR gamma	-	0.4924	49.24%
Honey bee toxicity	-	0.8244	82.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9418	94.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.72%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.56%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.77%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.62%	89.34%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	86.59%	96.47%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.50%	97.25%
CHEMBL4072	P07858	Cathepsin B	86.42%	93.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.69%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.96%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.35%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.25%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	82.21%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583457
• LOTUS: LTS0223109
• wikiData: Q75062784