(5R,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-ol

Details

• Internal ID: 447fdb41-e954-4e31-8635-dba0fb91b4b3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (5R,8R)-2-hexa-2,4-diynylidene-1,10-dioxaspiro[4.5]dec-3-en-8-ol
• InChI: InChI=1S/C14H14O3/c1-2-3-4-5-6-13-8-10-14(17-13)9-7-12(15)11-16-14/h6,8,10,12,15H,7,9,11H2,1H3/t12-,14-/m1/s1
• InChI Key: URDBRBUDKGUBAQ-TZMCWYRMSA-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): 38.70 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9724	97.24%
Caco-2	+	0.6605	66.05%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8037	80.37%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9018	90.18%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.9221	92.21%
P-glycoprotein inhibitior	-	0.9773	97.73%
P-glycoprotein substrate	-	0.7371	73.71%
CYP3A4 substrate	+	0.6042	60.42%
CYP2C9 substrate	-	0.8108	81.08%
CYP2D6 substrate	-	0.8119	81.19%
CYP3A4 inhibition	-	0.9481	94.81%
CYP2C9 inhibition	-	0.9447	94.47%
CYP2C19 inhibition	-	0.8878	88.78%
CYP2D6 inhibition	-	0.9364	93.64%
CYP1A2 inhibition	-	0.8285	82.85%
CYP2C8 inhibition	-	0.8054	80.54%
CYP inhibitory promiscuity	-	0.9487	94.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5900	59.00%
Eye corrosion	-	0.9240	92.40%
Eye irritation	-	0.9306	93.06%
Skin irritation	-	0.7855	78.55%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.5570	55.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.5289	52.89%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5372	53.72%
skin sensitisation	-	0.8423	84.23%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.5845	58.45%
Acute Oral Toxicity (c)	III	0.5537	55.37%
Estrogen receptor binding	-	0.6165	61.65%
Androgen receptor binding	-	0.6516	65.16%
Thyroid receptor binding	+	0.5500	55.00%
Glucocorticoid receptor binding	+	0.7182	71.82%
Aromatase binding	-	0.5652	56.52%
PPAR gamma	-	0.4863	48.63%
Honey bee toxicity	-	0.8260	82.60%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.5727	57.27%

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	96.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.24%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	91.41%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.70%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.51%	100.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.51%	80.96%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.17%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL1871	P10275	Androgen Receptor	82.14%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.06%	97.09%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%

Plants that contains it

• Chrysanthemum naktongense

Cross-Links

• PubChem: 162960427
• LOTUS: LTS0013368
• wikiData: Q105277673