Ficiolide G

Details

• Internal ID: 2fcec969-ccc9-49fc-a0c7-fc95828509d3
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (8R,13R,16R)-5,13-dihydroxy-8,16-dimethyl-1,9-dioxacyclohexadec-11-ene-2,10-dione
• InChI: InChI=1S/C16H26O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7,9,11-14,17-18H,3-6,8,10H2,1-2H3/t11-,12-,13?,14-/m1/s1
• InChI Key: SLMOZXAOZSMPIZ-MVWAYNQESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₆
• Molecular Weight: 314.37 g/mol
• Exact Mass: 314.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.48
• H-Bond Acceptor: 6
• 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	+	0.9494	94.94%
Caco-2	-	0.5487	54.87%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7959	79.59%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9248	92.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.8541	85.41%
P-glycoprotein inhibitior	-	0.7309	73.09%
P-glycoprotein substrate	-	0.8751	87.51%
CYP3A4 substrate	+	0.5398	53.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8895	88.95%
CYP3A4 inhibition	-	0.7923	79.23%
CYP2C9 inhibition	-	0.9473	94.73%
CYP2C19 inhibition	-	0.9563	95.63%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.8755	87.55%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.9954	99.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8843	88.43%
Carcinogenicity (trinary)	Non-required	0.7422	74.22%
Eye corrosion	-	0.9238	92.38%
Eye irritation	-	0.9338	93.38%
Skin irritation	-	0.6569	65.69%
Skin corrosion	-	0.9522	95.22%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4128	41.28%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8528	85.28%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6581	65.81%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	-	0.8186	81.86%
Acute Oral Toxicity (c)	III	0.6965	69.65%
Estrogen receptor binding	+	0.6800	68.00%
Androgen receptor binding	-	0.8304	83.04%
Thyroid receptor binding	-	0.5368	53.68%
Glucocorticoid receptor binding	+	0.6463	64.63%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7692	76.92%
Honey bee toxicity	-	0.8997	89.97%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9098	90.98%

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	90.17%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.93%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	88.39%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.58%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.24%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.11%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.81%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.81%	90.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.37%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.93%	85.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.65%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.07%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585575
• LOTUS: LTS0191441
• wikiData: Q77479232