(E)-9-(furan-2-yl)non-8-en-4,6-diyn-1-ol

Details

• Internal ID: cbba7a6d-dae1-4c08-89da-0d3b0faefd34
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (E)-9-(furan-2-yl)non-8-en-4,6-diyn-1-ol
• InChI: InChI=1S/C13H12O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h6,8-10,12,14H,5,7,11H2/b9-6+
• InChI Key: GIDLUUBFEBRYSA-RMKNXTFCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₂
• Molecular Weight: 200.23 g/mol
• Exact Mass: 200.083729621 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.6213	62.13%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5152	51.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8791	87.91%
OATP1B3 inhibitior	+	0.9494	94.94%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9402	94.02%
P-glycoprotein inhibitior	-	0.9513	95.13%
P-glycoprotein substrate	-	0.8987	89.87%
CYP3A4 substrate	-	0.5623	56.23%
CYP2C9 substrate	+	0.7984	79.84%
CYP2D6 substrate	-	0.7468	74.68%
CYP3A4 inhibition	-	0.9349	93.49%
CYP2C9 inhibition	-	0.8468	84.68%
CYP2C19 inhibition	-	0.6625	66.25%
CYP2D6 inhibition	-	0.9079	90.79%
CYP1A2 inhibition	-	0.6019	60.19%
CYP2C8 inhibition	-	0.6232	62.32%
CYP inhibitory promiscuity	-	0.6586	65.86%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8228	82.28%
Carcinogenicity (trinary)	Danger	0.6135	61.35%
Eye corrosion	-	0.6199	61.99%
Eye irritation	+	0.7175	71.75%
Skin irritation	+	0.7445	74.45%
Skin corrosion	+	0.5548	55.48%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3827	38.27%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6297	62.97%
skin sensitisation	+	0.5000	50.00%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.6129	61.29%
Acute Oral Toxicity (c)	III	0.4618	46.18%
Estrogen receptor binding	-	0.5789	57.89%
Androgen receptor binding	-	0.7721	77.21%
Thyroid receptor binding	-	0.5662	56.62%
Glucocorticoid receptor binding	-	0.7582	75.82%
Aromatase binding	+	0.5802	58.02%
PPAR gamma	-	0.4891	48.91%
Honey bee toxicity	-	0.9426	94.26%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7555	75.55%
Fish aquatic toxicity	-	0.9171	91.71%

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	95.35%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.23%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.12%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.30%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	84.99%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	84.44%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.71%	99.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.59%	95.93%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 5321055
• NPASS: NPC155714