Ficiolide E

Details

• Internal ID: a7ce6fa5-4c73-4e1f-86cc-e98b6e4fbb50
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (4R,8R,13R,16R)-4,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadec-11-ene-2,5,10-trione
• InChI: InChI=1S/C16H24O7/c1-10-3-5-12(17)6-8-15(20)22-11(2)4-7-13(18)14(19)9-16(21)23-10/h6,8,10-12,14,17,19H,3-5,7,9H2,1-2H3/t10-,11-,12-,14-/m1/s1
• InChI Key: QERMLGGCVHACEI-HKUMRIAESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₇
• Molecular Weight: 328.36 g/mol
• Exact Mass: 328.15220310 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.66
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8201	82.01%
Caco-2	-	0.7416	74.16%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7502	75.02%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8763	87.63%
OATP1B3 inhibitior	+	0.9032	90.32%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7877	78.77%
P-glycoprotein inhibitior	-	0.7436	74.36%
P-glycoprotein substrate	-	0.7911	79.11%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8034	80.34%
CYP2C9 inhibition	-	0.9405	94.05%
CYP2C19 inhibition	-	0.9008	90.08%
CYP2D6 inhibition	-	0.9519	95.19%
CYP1A2 inhibition	-	0.8702	87.02%
CYP2C8 inhibition	-	0.9014	90.14%
CYP inhibitory promiscuity	-	0.9947	99.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.6873	68.73%
Eye corrosion	-	0.9684	96.84%
Eye irritation	-	0.9403	94.03%
Skin irritation	-	0.5681	56.81%
Skin corrosion	-	0.9260	92.60%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5944	59.44%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8942	89.42%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.4676	46.76%
Acute Oral Toxicity (c)	III	0.4903	49.03%
Estrogen receptor binding	+	0.6438	64.38%
Androgen receptor binding	-	0.7038	70.38%
Thyroid receptor binding	+	0.5438	54.38%
Glucocorticoid receptor binding	+	0.7092	70.92%
Aromatase binding	-	0.5529	55.29%
PPAR gamma	-	0.7194	71.94%
Honey bee toxicity	-	0.9114	91.14%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9326	93.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.92%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.86%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.90%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.58%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	86.01%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.20%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.60%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.59%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.55%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.47%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.20%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.04%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.79%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585949
• LOTUS: LTS0267638
• wikiData: Q77495458