2-Hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol

Details

• Internal ID: 49e12f02-ce67-4efa-833a-95f173f7e0eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: 2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]decane-3,4-diol
• SMILES (Canonical): CC#CC#CC=C1C(C(C2(O1)CCCCO2)O)O
• SMILES (Isomeric): CC#CC#CC=C1C(C(C2(O1)CCCCO2)O)O
• InChI: InChI=1S/C14H16O4/c1-2-3-4-5-8-11-12(15)13(16)14(18-11)9-6-7-10-17-14/h8,12-13,15-16H,6-7,9-10H2,1H3
• InChI Key: YCXFYWBMQJMDBX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 0.55
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5426	54.26%
Caco-2	-	0.7396	73.96%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8416	84.16%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9593	95.93%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9155	91.55%
P-glycoprotein inhibitior	-	0.9601	96.01%
P-glycoprotein substrate	-	0.8397	83.97%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.9656	96.56%
CYP2C9 inhibition	-	0.9254	92.54%
CYP2C19 inhibition	-	0.8704	87.04%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8063	80.63%
CYP2C8 inhibition	-	0.8103	81.03%
CYP inhibitory promiscuity	-	0.9547	95.47%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5609	56.09%
Eye corrosion	-	0.9712	97.12%
Eye irritation	-	0.9311	93.11%
Skin irritation	-	0.7660	76.60%
Skin corrosion	-	0.9344	93.44%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6617	66.17%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5503	55.03%
skin sensitisation	-	0.8886	88.86%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5125	51.25%
Nephrotoxicity	+	0.5432	54.32%
Acute Oral Toxicity (c)	III	0.4580	45.80%
Estrogen receptor binding	-	0.6640	66.40%
Androgen receptor binding	-	0.5154	51.54%
Thyroid receptor binding	-	0.5350	53.50%
Glucocorticoid receptor binding	+	0.5572	55.72%
Aromatase binding	-	0.7166	71.66%
PPAR gamma	-	0.7114	71.14%
Honey bee toxicity	-	0.8507	85.07%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7620	76.20%

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	94.58%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.30%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.96%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.09%	91.49%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.31%	80.96%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.57%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.88%	94.45%

Plants that contains it

• Matricaria aurea

Cross-Links

• PubChem: 54501731
• LOTUS: LTS0152397
• wikiData: Q105346563