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

Details

• Internal ID: dee84244-198e-4dc1-ba61-5eb9e3430d38
• Taxonomy: Organoheterocyclic compounds > Furopyrans
• IUPAC Name: 6-(furan-3-yl)-16-methylspiro[3,5-dioxatetracyclo[6.5.3.01,9.04,8]hexadecane-13,2'-oxirane]-12,14-diol
• InChI: InChI=1S/C20H26O6/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/h4-5,8,11,13-17,21-22H,2-3,6-7,9-10H2,1H3
• InChI Key: KWSJNIKIKJXBRT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₆
• Molecular Weight: 362.40 g/mol
• Exact Mass: 362.17293854 g/mol
• Topological Polar Surface Area (TPSA): 84.60 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 2.01
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9589	95.89%
Caco-2	-	0.5873	58.73%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7012	70.12%
OATP2B1 inhibitior	-	0.8624	86.24%
OATP1B1 inhibitior	+	0.8330	83.30%
OATP1B3 inhibitior	+	0.8895	88.95%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8352	83.52%
BSEP inhibitior	-	0.5479	54.79%
P-glycoprotein inhibitior	-	0.8707	87.07%
P-glycoprotein substrate	+	0.5105	51.05%
CYP3A4 substrate	+	0.6430	64.30%
CYP2C9 substrate	-	0.6133	61.33%
CYP2D6 substrate	-	0.7406	74.06%
CYP3A4 inhibition	-	0.8421	84.21%
CYP2C9 inhibition	-	0.7967	79.67%
CYP2C19 inhibition	-	0.7443	74.43%
CYP2D6 inhibition	-	0.9152	91.52%
CYP1A2 inhibition	-	0.8569	85.69%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.9511	95.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4437	44.37%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9810	98.10%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.9443	94.43%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8078	80.78%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.9012	90.12%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6274	62.74%
Acute Oral Toxicity (c)	III	0.3785	37.85%
Estrogen receptor binding	+	0.8870	88.70%
Androgen receptor binding	+	0.6689	66.89%
Thyroid receptor binding	+	0.6154	61.54%
Glucocorticoid receptor binding	+	0.8037	80.37%
Aromatase binding	+	0.8120	81.20%
PPAR gamma	+	0.6208	62.08%
Honey bee toxicity	-	0.8761	87.61%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8921	89.21%

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	98.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.44%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.61%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.87%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.84%	95.93%
CHEMBL2581	P07339	Cathepsin D	84.69%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.91%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.89%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.62%	90.17%

Plants that contains it

• Teucrium micropodioides

Cross-Links

• PubChem: 14019114
• LOTUS: LTS0108065
• wikiData: Q105147090