[(2E,5R,7R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-7-yl]methanol

Details

• Internal ID: 128f3da9-fd3b-4f81-9256-cc1b8e84a3cf
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: [(2E,5R,7R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]non-3-en-7-yl]methanol
• InChI: InChI=1S/C14H14O3/c1-2-3-4-5-6-12-7-9-14(16-12)10-8-13(11-15)17-14/h6-7,9,13,15H,8,10-11H2,1H3/b12-6+/t13-,14-/m1/s1
• InChI Key: OTZIRJKMHYBEPT-BARLUBHISA-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: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9367	93.67%
Caco-2	+	0.6459	64.59%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7038	70.38%
OATP2B1 inhibitior	-	0.8616	86.16%
OATP1B1 inhibitior	+	0.9030	90.30%
OATP1B3 inhibitior	+	0.9452	94.52%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9318	93.18%
P-glycoprotein inhibitior	-	0.9804	98.04%
P-glycoprotein substrate	-	0.8045	80.45%
CYP3A4 substrate	+	0.5553	55.53%
CYP2C9 substrate	-	0.6174	61.74%
CYP2D6 substrate	-	0.8177	81.77%
CYP3A4 inhibition	-	0.9441	94.41%
CYP2C9 inhibition	-	0.8021	80.21%
CYP2C19 inhibition	-	0.8034	80.34%
CYP2D6 inhibition	-	0.9291	92.91%
CYP1A2 inhibition	-	0.7707	77.07%
CYP2C8 inhibition	-	0.7443	74.43%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.4910	49.10%
Eye corrosion	-	0.8748	87.48%
Eye irritation	-	0.9496	94.96%
Skin irritation	-	0.7066	70.66%
Skin corrosion	-	0.7977	79.77%
Ames mutagenesis	-	0.6240	62.40%
Human Ether-a-go-go-Related Gene inhibition	-	0.6132	61.32%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5118	51.18%
skin sensitisation	-	0.7804	78.04%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6000	60.00%
Nephrotoxicity	+	0.5772	57.72%
Acute Oral Toxicity (c)	III	0.6235	62.35%
Estrogen receptor binding	-	0.6310	63.10%
Androgen receptor binding	-	0.5832	58.32%
Thyroid receptor binding	+	0.5599	55.99%
Glucocorticoid receptor binding	+	0.5953	59.53%
Aromatase binding	-	0.5916	59.16%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.8943	89.43%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.5112	51.12%

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	96.15%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.44%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.37%	95.93%
CHEMBL1871	P10275	Androgen Receptor	85.24%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.70%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.78%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.55%	89.00%

Plants that contains it

• Chrysanthemum naktongense

Cross-Links

• PubChem: 163194354
• LOTUS: LTS0212532
• wikiData: Q105199951