Ficiolide F

Details

• Internal ID: 1624481c-cd4e-4bbc-aca9-16af70b8ffb4
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (8R,13R,16R)-13-hydroxy-8,16-dimethyl-1,9-dioxacyclohexadec-11-ene-2,5,10-trione
• SMILES (Canonical): CC1CCC(C=CC(=O)OC(CCC(=O)CCC(=O)O1)C)O
• SMILES (Isomeric): C[C@@H]1CC[C@H](C=CC(=O)O[C@@H](CCC(=O)CCC(=O)O1)C)O
• InChI: InChI=1S/C16H24O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7,9,11-12,14,18H,3-6,8,10H2,1-2H3/t11-,12-,14-/m1/s1
• InChI Key: WCNKBOWCFNTFNP-YRGRVCCFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₄O₆
• Molecular Weight: 312.36 g/mol
• Exact Mass: 312.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9678	96.78%
Caco-2	-	0.5286	52.86%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8035	80.35%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7190	71.90%
P-glycoprotein inhibitior	-	0.6287	62.87%
P-glycoprotein substrate	-	0.8405	84.05%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8900	89.00%
CYP3A4 inhibition	-	0.8356	83.56%
CYP2C9 inhibition	-	0.9524	95.24%
CYP2C19 inhibition	-	0.9580	95.80%
CYP2D6 inhibition	-	0.9541	95.41%
CYP1A2 inhibition	-	0.8817	88.17%
CYP2C8 inhibition	-	0.9460	94.60%
CYP inhibitory promiscuity	-	0.9962	99.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.7511	75.11%
Eye corrosion	-	0.8855	88.55%
Eye irritation	-	0.9571	95.71%
Skin irritation	-	0.5560	55.60%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4271	42.71%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.8297	82.97%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	-	0.7248	72.48%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	-	0.7267	72.67%
Acute Oral Toxicity (c)	III	0.6797	67.97%
Estrogen receptor binding	+	0.6319	63.19%
Androgen receptor binding	-	0.8218	82.18%
Thyroid receptor binding	-	0.5266	52.66%
Glucocorticoid receptor binding	+	0.6986	69.86%
Aromatase binding	-	0.5655	56.55%
PPAR gamma	-	0.7810	78.10%
Honey bee toxicity	-	0.9285	92.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9047	90.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.37%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.02%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.96%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.01%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.47%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.01%	100.00%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.51%	98.46%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.34%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.26%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.22%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.09%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.53%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583673
• LOTUS: LTS0054254
• wikiData: Q75065311