Fusidilactone D

Details

• Internal ID: 1388029e-93d9-4629-bc37-921d47207e48
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (2S,3R,4S,7S)-3,4-dihydroxy-2-[(Z,3R)-5-hydroxy-3,5-dimethylhept-1-enyl]-7-methyl-2,3,4,7-tetrahydrofuro[3,4-b]pyran-5-one
• InChI: InChI=1S/C17H26O6/c1-5-17(4,21)8-9(2)6-7-11-13(18)14(19)12-15(23-11)10(3)22-16(12)20/h6-7,9-11,13-14,18-19,21H,5,8H2,1-4H3/b7-6-/t9-,10-,11-,13-,14-,17?/m0/s1
• InChI Key: ZKCJRKHDXDJFPH-DKRZFNMNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₆
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.17293854 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9826	98.26%
Caco-2	-	0.6907	69.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5550	55.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8703	87.03%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4672	46.72%
P-glycoprotein inhibitior	-	0.8556	85.56%
P-glycoprotein substrate	-	0.7090	70.90%
CYP3A4 substrate	+	0.5794	57.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8778	87.78%
CYP3A4 inhibition	-	0.6950	69.50%
CYP2C9 inhibition	-	0.8882	88.82%
CYP2C19 inhibition	-	0.8775	87.75%
CYP2D6 inhibition	-	0.9423	94.23%
CYP1A2 inhibition	-	0.8080	80.80%
CYP2C8 inhibition	-	0.8799	87.99%
CYP inhibitory promiscuity	-	0.9278	92.78%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.3963	39.63%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9775	97.75%
Skin irritation	+	0.5623	56.23%
Skin corrosion	-	0.8741	87.41%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6139	61.39%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.7382	73.82%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.6384	63.84%
Acute Oral Toxicity (c)	III	0.5375	53.75%
Estrogen receptor binding	+	0.5821	58.21%
Androgen receptor binding	-	0.5842	58.42%
Thyroid receptor binding	+	0.6896	68.96%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.6021	60.21%
PPAR gamma	+	0.5353	53.53%
Honey bee toxicity	-	0.8963	89.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8941	89.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.81%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.30%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.87%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.71%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.38%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.02%	97.29%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.67%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.32%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.14%	83.82%
CHEMBL255	P29275	Adenosine A2b receptor	82.70%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.91%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.26%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	81.23%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584264
• LOTUS: LTS0227394
• wikiData: Q77309766