Anhydrofurospongin-1

Details

• Internal ID: 2db27508-11ce-4ada-adad-48f786af6c0e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids
• IUPAC Name: 3-[(3E,7E)-11-(furan-3-yl)-4,8-dimethylundeca-3,7-dienyl]furan
• InChI: InChI=1S/C21H28O2/c1-18(8-4-10-20-12-14-22-16-20)6-3-7-19(2)9-5-11-21-13-15-23-17-21/h6,9,12-17H,3-5,7-8,10-11H2,1-2H3/b18-6+,19-9+
• InChI Key: CXOKEXPLOGZXRM-STIQIAQSSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₂
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.208930132 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 6.50
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 10

Synonyms

• CHEMBL1802162
• CHEBI:67723
• NSC775914
• NSC-775914
• Q27136196
• 3-[(3E,7E)-11-(furan-3-yl)-4,8-dimethylundeca-3,7-dienyl]furan

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.7809	78.09%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Plasma membrane	0.3332	33.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7498	74.98%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.9221	92.21%
P-glycoprotein inhibitior	+	0.6000	60.00%
P-glycoprotein substrate	-	0.8297	82.97%
CYP3A4 substrate	-	0.5170	51.70%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.6885	68.85%
CYP3A4 inhibition	-	0.8950	89.50%
CYP2C9 inhibition	-	0.7933	79.33%
CYP2C19 inhibition	-	0.6907	69.07%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	+	0.5548	55.48%
CYP2C8 inhibition	-	0.6307	63.07%
CYP inhibitory promiscuity	+	0.5198	51.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.4177	41.77%
Eye corrosion	-	0.8219	82.19%
Eye irritation	-	0.6113	61.13%
Skin irritation	+	0.5288	52.88%
Skin corrosion	-	0.9379	93.79%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8793	87.93%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	+	0.6228	62.28%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6005	60.05%
Acute Oral Toxicity (c)	III	0.8650	86.50%
Estrogen receptor binding	-	0.5322	53.22%
Androgen receptor binding	-	0.6617	66.17%
Thyroid receptor binding	+	0.5746	57.46%
Glucocorticoid receptor binding	-	0.5536	55.36%
Aromatase binding	-	0.4878	48.78%
PPAR gamma	+	0.6917	69.17%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6632	66.32%
Fish aquatic toxicity	+	0.9899	98.99%

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	96.18%	92.51%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	95.88%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.18%	94.73%
CHEMBL2581	P07339	Cathepsin D	91.54%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.70%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.89%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.69%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.65%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 23425086
• LOTUS: LTS0005093
• wikiData: Q27136196