Furospongolide

Details

• Internal ID: 227233ff-5c2d-447c-b599-eed4746c86e7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 3-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]-2H-furan-5-one
• InChI: InChI=1S/C21H28O3/c1-17(8-4-10-19-12-13-23-15-19)6-3-7-18(2)9-5-11-20-14-21(22)24-16-20/h7-8,12-15H,3-6,9-11,16H2,1-2H3/b17-8+,18-7+
• InChI Key: WCHKEOQZUQGPSS-ZTRBTYSCSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₃
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.20384475 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.54
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• CHEBI:67727
• CHEMBL1077108
• BDBM50481802
• NSC775913
• NSC-775913
• Q27136200
• 3-[(4E,8E)-11-(furan-3-yl)-4,8-dimethylundeca-4,8-dienyl]-2H-furan-5-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.6394	63.94%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6292	62.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8243	82.43%
OATP1B3 inhibitior	+	0.9384	93.84%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	+	0.9155	91.55%
P-glycoprotein inhibitior	+	0.6717	67.17%
P-glycoprotein substrate	-	0.6519	65.19%
CYP3A4 substrate	+	0.5777	57.77%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8993	89.93%
CYP3A4 inhibition	-	0.7518	75.18%
CYP2C9 inhibition	-	0.7443	74.43%
CYP2C19 inhibition	-	0.7359	73.59%
CYP2D6 inhibition	-	0.7846	78.46%
CYP1A2 inhibition	+	0.5875	58.75%
CYP2C8 inhibition	-	0.6660	66.60%
CYP inhibitory promiscuity	-	0.7196	71.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6379	63.79%
Eye corrosion	-	0.8880	88.80%
Eye irritation	-	0.8179	81.79%
Skin irritation	-	0.6275	62.75%
Skin corrosion	-	0.9624	96.24%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8691	86.91%
Micronuclear	-	0.9000	90.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6682	66.82%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	-	0.7111	71.11%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.5705	57.05%
Acute Oral Toxicity (c)	III	0.7461	74.61%
Estrogen receptor binding	+	0.6565	65.65%
Androgen receptor binding	-	0.5828	58.28%
Thyroid receptor binding	+	0.6354	63.54%
Glucocorticoid receptor binding	+	0.6190	61.90%
Aromatase binding	+	0.5622	56.22%
PPAR gamma	+	0.7142	71.42%
Honey bee toxicity	-	0.8696	86.96%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9950	99.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2039	P27338	Monoamine oxidase B	98.42%	92.51%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.23%	92.08%
CHEMBL3401	O75469	Pregnane X receptor	89.84%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.96%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.17%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.69%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.95%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.71%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.37%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21637526
• LOTUS: LTS0259330
• wikiData: Q27136200