6-(Furan-3-yl)-12-hydroxy-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-one

Details

• Internal ID: 32c4f317-1485-4b82-8c89-e8f42eeeaf95
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 6-(furan-3-yl)-12-hydroxy-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-14-one
• InChI: InChI=1S/C20H24O6/c1-11-6-16(22)19-9-24-17-18(11,7-13(26-17)12-4-5-23-8-12)14(19)2-3-15(21)20(19)10-25-20/h4-5,8,11,13-15,17,21H,2-3,6-7,9-10H2,1H3
• InChI Key: USJTYNOROSRQSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 81.40 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 2.22
• H-Bond Acceptor: 6
• 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	+	0.9804	98.04%
Caco-2	+	0.5185	51.85%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7786	77.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8300	83.00%
OATP1B3 inhibitior	+	0.8538	85.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7389	73.89%
BSEP inhibitior	-	0.6282	62.82%
P-glycoprotein inhibitior	-	0.8053	80.53%
P-glycoprotein substrate	+	0.5375	53.75%
CYP3A4 substrate	+	0.6458	64.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7885	78.85%
CYP3A4 inhibition	-	0.7576	75.76%
CYP2C9 inhibition	-	0.7623	76.23%
CYP2C19 inhibition	-	0.7017	70.17%
CYP2D6 inhibition	-	0.9160	91.60%
CYP1A2 inhibition	-	0.8633	86.33%
CYP2C8 inhibition	-	0.6034	60.34%
CYP inhibitory promiscuity	-	0.9711	97.11%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4912	49.12%
Eye corrosion	-	0.9875	98.75%
Eye irritation	-	0.9824	98.24%
Skin irritation	-	0.7312	73.12%
Skin corrosion	-	0.9399	93.99%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6883	68.83%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5035	50.35%
skin sensitisation	-	0.8995	89.95%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7699	76.99%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6653	66.53%
Acute Oral Toxicity (c)	III	0.3709	37.09%
Estrogen receptor binding	+	0.9252	92.52%
Androgen receptor binding	+	0.7305	73.05%
Thyroid receptor binding	+	0.6127	61.27%
Glucocorticoid receptor binding	+	0.8200	82.00%
Aromatase binding	+	0.7953	79.53%
PPAR gamma	+	0.5796	57.96%
Honey bee toxicity	-	0.9044	90.44%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.9197	91.97%

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	96.75%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.01%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.50%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.66%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.95%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.70%	90.71%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.70%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.53%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.43%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.24%	95.89%

Plants that contains it

• Teucrium micropodioides

Cross-Links

• PubChem: 14019116
• LOTUS: LTS0244396
• wikiData: Q105278247