Furospongin-4

Details

• Internal ID: ee4c6a8f-172e-42cd-850a-6bd18e031950
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (2Z,6E,10E)-13-(furan-3-yl)-2-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-6,10-dimethyltrideca-2,6,10-trienoic acid
• InChI: InChI=1S/C26H36O5/c1-20(11-6-14-23-17-18-31-19-23)9-5-10-21(2)12-7-15-24(25(27)28)16-8-13-22(3)26(29)30-4/h10-11,13,15,17-19H,5-9,12,14,16H2,1-4H3,(H,27,28)/b20-11+,21-10+,22-13+,24-15-
• InChI Key: CTCIQHXSVBRPQY-STZPRAENSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₆O₅
• Molecular Weight: 428.60 g/mol
• Exact Mass: 428.25627424 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.58
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• CHEBI:67728
• Furospongin 4
• CHEMBL1802230
• Q27136201
• (2Z,6E,10E)-13-(furan-3-yl)-2-[(E)-5-methoxy-4-methyl-5-oxopent-3-enyl]-6,10-dimethyltrideca-2,6,10-trienoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9705	97.05%
Caco-2	-	0.6120	61.20%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7058	70.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7738	77.38%
OATP1B3 inhibitior	+	0.8846	88.46%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9794	97.94%
P-glycoprotein inhibitior	+	0.7512	75.12%
P-glycoprotein substrate	-	0.7341	73.41%
CYP3A4 substrate	+	0.5692	56.92%
CYP2C9 substrate	-	0.5981	59.81%
CYP2D6 substrate	-	0.9114	91.14%
CYP3A4 inhibition	-	0.6968	69.68%
CYP2C9 inhibition	-	0.6121	61.21%
CYP2C19 inhibition	-	0.6780	67.80%
CYP2D6 inhibition	-	0.8791	87.91%
CYP1A2 inhibition	+	0.5392	53.92%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7460	74.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7628	76.28%
Carcinogenicity (trinary)	Non-required	0.6591	65.91%
Eye corrosion	-	0.9570	95.70%
Eye irritation	-	0.9218	92.18%
Skin irritation	-	0.7450	74.50%
Skin corrosion	-	0.9743	97.43%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3796	37.96%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5552	55.52%
skin sensitisation	-	0.7400	74.00%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4746	47.46%
Acute Oral Toxicity (c)	III	0.6292	62.92%
Estrogen receptor binding	+	0.5543	55.43%
Androgen receptor binding	-	0.6101	61.01%
Thyroid receptor binding	+	0.6034	60.34%
Glucocorticoid receptor binding	+	0.6413	64.13%
Aromatase binding	-	0.6099	60.99%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.8587	85.87%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9965	99.65%

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	95.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.48%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.77%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.21%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	90.61%	92.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.95%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.81%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.23%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21672088
• LOTUS: LTS0198182
• wikiData: Q27136201