1-[(2R,5R)-1,10-dioxaspiro[4.5]dec-3-en-2-yl]hexa-2,4-diyn-1-one

Details

• Internal ID: ece8c630-55e1-44d2-8d52-42bd7229a310
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 1-[(2R,5R)-1,10-dioxaspiro[4.5]dec-3-en-2-yl]hexa-2,4-diyn-1-one
• SMILES (Canonical): CC#CC#CC(=O)C1C=CC2(O1)CCCCO2
• SMILES (Isomeric): CC#CC#CC(=O)[C@H]1C=C[C@]2(O1)CCCCO2
• InChI: InChI=1S/C14H14O3/c1-2-3-4-7-12(15)13-8-10-14(17-13)9-5-6-11-16-14/h8,10,13H,5-6,9,11H2,1H3/t13-,14-/m1/s1
• InChI Key: ARFTXMBCEBCSGK-ZIAGYGMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₃
• Molecular Weight: 230.26 g/mol
• Exact Mass: 230.094294304 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.43
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9779	97.79%
Caco-2	+	0.5741	57.41%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7388	73.88%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8995	89.95%
OATP1B3 inhibitior	+	0.9546	95.46%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9327	93.27%
P-glycoprotein inhibitior	-	0.9589	95.89%
P-glycoprotein substrate	-	0.8148	81.48%
CYP3A4 substrate	+	0.5551	55.51%
CYP2C9 substrate	+	0.5895	58.95%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.9277	92.77%
CYP2C9 inhibition	-	0.8950	89.50%
CYP2C19 inhibition	-	0.8537	85.37%
CYP2D6 inhibition	-	0.9420	94.20%
CYP1A2 inhibition	-	0.6809	68.09%
CYP2C8 inhibition	-	0.8501	85.01%
CYP inhibitory promiscuity	-	0.8160	81.60%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6133	61.33%
Eye corrosion	-	0.6863	68.63%
Eye irritation	-	0.9281	92.81%
Skin irritation	-	0.7505	75.05%
Skin corrosion	-	0.8568	85.68%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7121	71.21%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.5203	52.03%
skin sensitisation	-	0.7870	78.70%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4646	46.46%
Acute Oral Toxicity (c)	III	0.6212	62.12%
Estrogen receptor binding	+	0.6557	65.57%
Androgen receptor binding	-	0.6183	61.83%
Thyroid receptor binding	-	0.5610	56.10%
Glucocorticoid receptor binding	+	0.6825	68.25%
Aromatase binding	-	0.5521	55.21%
PPAR gamma	-	0.6471	64.71%
Honey bee toxicity	-	0.8228	82.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6134	61.34%
Fish aquatic toxicity	+	0.6684	66.84%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.64%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.57%	97.25%
CHEMBL2581	P07339	Cathepsin D	85.57%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.47%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.18%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.69%	96.61%

Plants that contains it

• Artemisia lancea

Cross-Links

• PubChem: 101631676
• LOTUS: LTS0145062
• wikiData: Q104917296