Ficiolide H

Details

• Internal ID: 4495d9a3-9a5c-4086-b745-62bd950ca039
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (4S,7R)-7-[(4S,7R)-4,7-dihydroxyoct-2-enoyl]oxy-4-hydroxyoct-2-enoic acid
• SMILES (Canonical): CC(CCC(C=CC(=O)OC(C)CCC(C=CC(=O)O)O)O)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C=CC(=O)O[C@H](C)CC[C@@H](C=CC(=O)O)O)O)O
• InChI: InChI=1S/C16H26O7/c1-11(17)3-5-13(18)8-10-16(22)23-12(2)4-6-14(19)7-9-15(20)21/h7-14,17-19H,3-6H2,1-2H3,(H,20,21)/t11-,12-,13+,14+/m1/s1
• InChI Key: ORRRSPCMMIBQHB-MQYQWHSLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₇
• Molecular Weight: 330.37 g/mol
• Exact Mass: 330.16785316 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.78
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9448	94.48%
Caco-2	-	0.8521	85.21%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8100	81.00%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9508	95.08%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9354	93.54%
P-glycoprotein inhibitior	-	0.8126	81.26%
P-glycoprotein substrate	-	0.8631	86.31%
CYP3A4 substrate	-	0.5494	54.94%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.9005	90.05%
CYP3A4 inhibition	-	0.8964	89.64%
CYP2C9 inhibition	-	0.9428	94.28%
CYP2C19 inhibition	-	0.9444	94.44%
CYP2D6 inhibition	-	0.9514	95.14%
CYP1A2 inhibition	-	0.7535	75.35%
CYP2C8 inhibition	-	0.9431	94.31%
CYP inhibitory promiscuity	-	0.9647	96.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6526	65.26%
Carcinogenicity (trinary)	Non-required	0.7794	77.94%
Eye corrosion	+	0.5503	55.03%
Eye irritation	-	0.9723	97.23%
Skin irritation	-	0.7083	70.83%
Skin corrosion	-	0.6011	60.11%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7952	79.52%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	-	0.7032	70.32%
skin sensitisation	-	0.7234	72.34%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.9137	91.37%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5840	58.40%
Acute Oral Toxicity (c)	III	0.8835	88.35%
Estrogen receptor binding	+	0.6656	66.56%
Androgen receptor binding	-	0.7961	79.61%
Thyroid receptor binding	+	0.5281	52.81%
Glucocorticoid receptor binding	+	0.7798	77.98%
Aromatase binding	-	0.4928	49.28%
PPAR gamma	-	0.5408	54.08%
Honey bee toxicity	-	0.7897	78.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.8213	82.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.20%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.17%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.50%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.05%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.07%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.91%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.66%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.01%	89.34%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.51%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587468
• LOTUS: LTS0173348
• wikiData: Q77566701