(2Z,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-ene

Details

• Internal ID: c25331c4-699f-409d-95ab-cf401794e65d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (2Z,5R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-ene
• SMILES (Canonical): CC#CC#CC=C1C=CC2(O1)CCCCO2
• SMILES (Isomeric): CC#CC#C/C=C\1/C=C[C@]2(O1)CCCCO2
• InChI: InChI=1S/C14H14O2/c1-2-3-4-5-8-13-9-11-14(16-13)10-6-7-12-15-14/h8-9,11H,6-7,10,12H2,1H3/b13-8-/t14-/m1/s1
• InChI Key: RNEORCMLRJNFGE-YLHGKKIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₂
• Molecular Weight: 214.26 g/mol
• Exact Mass: 214.099379685 g/mol
• Topological Polar Surface Area (TPSA): 18.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.38
• 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	+	0.9862	98.62%
Caco-2	+	0.8696	86.96%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.5830	58.30%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8905	89.05%
OATP1B3 inhibitior	+	0.9514	95.14%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.9254	92.54%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.8635	86.35%
CYP3A4 substrate	+	0.5317	53.17%
CYP2C9 substrate	+	0.5962	59.62%
CYP2D6 substrate	-	0.8164	81.64%
CYP3A4 inhibition	-	0.8685	86.85%
CYP2C9 inhibition	-	0.8838	88.38%
CYP2C19 inhibition	-	0.7739	77.39%
CYP2D6 inhibition	-	0.9245	92.45%
CYP1A2 inhibition	-	0.6550	65.50%
CYP2C8 inhibition	-	0.8524	85.24%
CYP inhibitory promiscuity	-	0.7215	72.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.5549	55.49%
Eye corrosion	-	0.7256	72.56%
Eye irritation	-	0.8152	81.52%
Skin irritation	-	0.6523	65.23%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5709	57.09%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.5628	56.28%
skin sensitisation	-	0.7225	72.25%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5648	56.48%
Acute Oral Toxicity (c)	III	0.6706	67.06%
Estrogen receptor binding	-	0.6315	63.15%
Androgen receptor binding	-	0.6159	61.59%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.4655	46.55%
Aromatase binding	-	0.5347	53.47%
PPAR gamma	-	0.6265	62.65%
Honey bee toxicity	-	0.8542	85.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.4167	41.67%

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	93.51%	91.11%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	90.27%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.66%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.48%	94.45%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	83.38%	96.42%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.15%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.27%	85.30%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.32%	89.00%

Plants that contains it

• Argyranthemum adauctum
• Tanacetum parthenium

Cross-Links

• PubChem: 10608668
• LOTUS: LTS0189575
• wikiData: Q105241284