(2E,8E)-9-(Furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol

Details

• Internal ID: 8c1efbd8-ea98-4b75-a523-1106a3076c28
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (2E,8E)-9-(furan-2-yl)nona-2,8-dien-4,6-diyn-1-ol
• SMILES (Canonical): C1=COC(=C1)C=CC#CC#CC=CCO
• SMILES (Isomeric): C1=COC(=C1)/C=C/C#CC#C/C=C/CO
• InChI: InChI=1S/C13H10O2/c14-11-7-5-3-1-2-4-6-9-13-10-8-12-15-13/h5-10,12,14H,11H2/b7-5+,9-6+
• InChI Key: JPWHLNBWBPJJJN-PDTNFJSOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₂
• Molecular Weight: 198.22 g/mol
• Exact Mass: 198.068079557 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.85
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9910	99.10%
Caco-2	+	0.6454	64.54%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4498	44.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8909	89.09%
OATP1B3 inhibitior	+	0.9544	95.44%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9255	92.55%
P-glycoprotein inhibitior	-	0.9406	94.06%
P-glycoprotein substrate	-	0.9482	94.82%
CYP3A4 substrate	-	0.6208	62.08%
CYP2C9 substrate	+	0.8067	80.67%
CYP2D6 substrate	-	0.7828	78.28%
CYP3A4 inhibition	-	0.9657	96.57%
CYP2C9 inhibition	-	0.8351	83.51%
CYP2C19 inhibition	-	0.5530	55.30%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	+	0.5474	54.74%
CYP2C8 inhibition	-	0.8263	82.63%
CYP inhibitory promiscuity	+	0.5472	54.72%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7244	72.44%
Carcinogenicity (trinary)	Danger	0.7282	72.82%
Eye corrosion	+	0.5794	57.94%
Eye irritation	+	0.6998	69.98%
Skin irritation	+	0.8209	82.09%
Skin corrosion	+	0.7906	79.06%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5870	58.70%
Micronuclear	-	0.7741	77.41%
Hepatotoxicity	-	0.6369	63.69%
skin sensitisation	+	0.6079	60.79%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5100	51.00%
Acute Oral Toxicity (c)	II	0.5434	54.34%
Estrogen receptor binding	+	0.5420	54.20%
Androgen receptor binding	-	0.7947	79.47%
Thyroid receptor binding	-	0.6317	63.17%
Glucocorticoid receptor binding	-	0.6955	69.55%
Aromatase binding	+	0.5718	57.18%
PPAR gamma	-	0.5218	52.18%
Honey bee toxicity	-	0.9458	94.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7077	70.77%

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	93.72%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.97%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.35%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.49%	95.56%

Plants that contains it

• Atractylodes lancea

Cross-Links

• PubChem: 10012964
• NPASS: NPC219651
• LOTUS: LTS0149220
• wikiData: Q72444056