2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene

Details

• Internal ID: d8f08046-c390-4133-97a3-b0c320226172
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-diene
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CC=CO2
• SMILES (Isomeric): CC#CC#CC=C1C=CC2(O1)CC=CO2
• InChI: InChI=1S/C13H10O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h6-8,10-11H,9H2,1H3
• InChI Key: IBELVOGDVQQPMZ-UHFFFAOYSA-N
• Popularity: 0 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): 18.50 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.11
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9899	98.99%
Caco-2	+	0.8471	84.71%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4091	40.91%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9574	95.74%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7123	71.23%
P-glycoprotein inhibitior	-	0.9695	96.95%
P-glycoprotein substrate	-	0.8752	87.52%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	+	0.5962	59.62%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.9413	94.13%
CYP2C9 inhibition	-	0.8786	87.86%
CYP2C19 inhibition	-	0.7672	76.72%
CYP2D6 inhibition	-	0.9553	95.53%
CYP1A2 inhibition	-	0.7169	71.69%
CYP2C8 inhibition	-	0.8584	85.84%
CYP inhibitory promiscuity	-	0.7033	70.33%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7317	73.17%
Carcinogenicity (trinary)	Warning	0.3830	38.30%
Eye corrosion	+	0.5000	50.00%
Eye irritation	+	0.7544	75.44%
Skin irritation	+	0.6477	64.77%
Skin corrosion	-	0.6683	66.83%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6200	62.00%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	+	0.5472	54.72%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7690	76.90%
Acute Oral Toxicity (c)	III	0.7074	70.74%
Estrogen receptor binding	-	0.6615	66.15%
Androgen receptor binding	-	0.5816	58.16%
Thyroid receptor binding	-	0.5598	55.98%
Glucocorticoid receptor binding	+	0.5592	55.92%
Aromatase binding	+	0.5592	55.92%
PPAR gamma	-	0.5088	50.88%
Honey bee toxicity	-	0.8686	86.86%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	-	0.6579	65.79%

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	91.37%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.86%	90.17%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	87.10%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%

Plants that contains it

• Glebionis segetum
• Leucanthemum maximum
• Plagius flosculosus
• Santolina chamaecyparissus
• Santolina oblongifolia

Cross-Links

• PubChem: 327390
• LOTUS: LTS0268024
• wikiData: Q105036467