Ficusolide diacetate

Details

• Internal ID: 86e8ebaa-c8f4-496e-a59e-54ddac86e83f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: [4-acetyloxy-3-[(2S,3R)-2,3-dimethyl-5-oxooxolan-2-yl]-3-methylbutyl] acetate
• InChI: InChI=1S/C15H24O6/c1-10-8-13(18)21-15(10,5)14(4,9-20-12(3)17)6-7-19-11(2)16/h10H,6-9H2,1-5H3/t10-,14?,15+/m1/s1
• InChI Key: MMYGDRMHYQNHMZ-PYUGYUQBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₆
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• [4-Acetyloxy-3-[(2S,3R)-2,3-dimethyl-5-oxooxolan-2-yl]-3-methylbutyl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9516	95.16%
Caco-2	+	0.7466	74.66%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7763	77.63%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	+	0.9555	95.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5973	59.73%
P-glycoprotein inhibitior	-	0.7274	72.74%
P-glycoprotein substrate	-	0.8342	83.42%
CYP3A4 substrate	+	0.5914	59.14%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.8807	88.07%
CYP3A4 inhibition	-	0.9029	90.29%
CYP2C9 inhibition	-	0.8576	85.76%
CYP2C19 inhibition	-	0.8522	85.22%
CYP2D6 inhibition	-	0.9409	94.09%
CYP1A2 inhibition	-	0.9081	90.81%
CYP2C8 inhibition	-	0.8135	81.35%
CYP inhibitory promiscuity	-	0.9486	94.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.9487	94.87%
Eye irritation	-	0.7463	74.63%
Skin irritation	-	0.7075	70.75%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6022	60.22%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6029	60.29%
skin sensitisation	-	0.9242	92.42%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.8333	83.33%
Mitochondrial toxicity	-	0.8500	85.00%
Nephrotoxicity	+	0.5922	59.22%
Acute Oral Toxicity (c)	III	0.6784	67.84%
Estrogen receptor binding	+	0.6433	64.33%
Androgen receptor binding	+	0.5481	54.81%
Thyroid receptor binding	-	0.6396	63.96%
Glucocorticoid receptor binding	-	0.6542	65.42%
Aromatase binding	-	0.6451	64.51%
PPAR gamma	-	0.5855	58.55%
Honey bee toxicity	-	0.8145	81.45%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9380	93.80%

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	97.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.83%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.57%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.52%	91.49%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.90%	85.14%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.96%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.88%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.45%	94.45%

Plants that contains it

• Ficus microcarpa

Cross-Links

• PubChem: 10566130
• LOTUS: LTS0092097
• wikiData: Q105168190